bis(4-[(2S,4S)-3-[2,6-bis(ethylsulfonyl)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-2,6-dipropylpyrimidine);4-chloro-6-[3-(6-chloropyrimidin-4-yl)-2,4-diphenylcyclobutyl]pyrimidine;2-chloro-4-[(2R,4R)-3-(2-methylpyrimidin-4-yl)-2,4-diphenylcyclobutyl]pyrimidine

C117H119Cl3N16O8S4 — CID 158120915

IUPACbis(4-[(2S,4S)-3-[2,6-bis(ethylsulfonyl)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-2,6-dipropylpyrimidine);4-chloro-6-[3-(6-chloropyrimidin-4-yl)-2,4-diphenylcyclobutyl]pyrimidine;2-chloro-4-[(2R,4R)-3-(2-methylpyrimidin-4-yl)-2,4-diphenylcyclobutyl]pyrimidine
SMILESCCCc1cc(C2[C@@H](c3ccccc3)C(c3cc(S(=O)(=O)CC)nc(S(=O)(=O)CC)n3)[C@@H]2c2ccccc2)nc(CCC)n1.CCCc1cc(C2[C@@H](c3ccccc3)C(c3cc(S(=O)(=O)CC)nc(S(=O)(=O)CC)n3)[C@@H]2c2ccccc2)nc(CCC)n1.Cc1nccc(C2[C@@H](c3ccccc3)C(c3ccnc(Cl)n3)[C@@H]2c2ccccc2)n1.Clc1cc(C2C(c3ccccc3)C(c3cc(Cl)ncn3)C2c2ccccc2)ncn1
InChIInChI=1S/2C34H40N4O4S2.C25H21ClN4.C24H18Cl2N4/c2*1-5-15-25-21-26(36-28(35-25)16-6-2)32-30(23-17-11-9-12-18-23)33(31(32)24-19-13-10-14-20-24)27-22-29(43(39,40)7-3)38-34(37-27)44(41,42)8-4;1-16-27-14-12-19(29-16)23-21(17-8-4-2-5-9-17)24(20-13-15-28-25(26)30-20)22(23)18-10-6-3-7-11-18;25-19-11-17(27-13-29-19)23-21(15-7-3-1-4-8-15)24(18-12-20(26)30-14-28-18)22(23)16-9-5-2-6-10-16/h2*9-14,17-22,30-33H,5-8,15-16H2,1-4H3;2-15,21-24H,1H3;1-14,21-24H/t2*30-,31-,32?,33?;21-,22-,23?,24?;/m111./s1
InChIKeyFRPBJVAZJNKYIT-YPVITKJDSA-N
MW2111.97 g/mol
LogP24.11
Rot. Bonds32

About bis(4-[(2S,4S)-3-[2,6-bis(ethylsulfonyl)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-2,6-dipropylpyrimidine);4-chloro-6-[3-(6-chloropyrimidin-4-yl)-2,4-diphenylcyclobutyl]pyrimidine;2-chloro-4-[(2R,4R)-3-(2-methylpyrimidin-4-yl)-2,4-diphenylcyclobutyl]pyrimidine

bis(4-[(2S,4S)-3-[2,6-bis(ethylsulfonyl)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-2,6-dipropylpyrimidine);4-chloro-6-[3-(6-chloropyrimidin-4-yl)-2,4-diphenylcyclobutyl]pyrimidine;2-chloro-4-[(2R,4R)-3-(2-methylpyrimidin-4-yl)-2,4-diphenylcyclobutyl]pyrimidine (PubChem CID 158120915) has the molecular formula C117H119Cl3N16O8S4 and a molecular weight of 2111.97 g/mol. Its IUPAC name is bis(4-[(2S,4S)-3-[2,6-bis(ethylsulfonyl)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-2,6-dipropylpyrimidine);4-chloro-6-[3-(6-chloropyrimidin-4-yl)-2,4-diphenylcyclobutyl]pyrimidine;2-chloro-4-[(2R,4R)-3-(2-methylpyrimidin-4-yl)-2,4-diphenylcyclobutyl]pyrimidine.

Molecular Properties

Compound Namebis(4-[(2S,4S)-3-[2,6-bis(ethylsulfonyl)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-2,6-dipropylpyrimidine);4-chloro-6-[3-(6-chloropyrimidin-4-yl)-2,4-diphenylcyclobutyl]pyrimidine;2-chloro-4-[(2R,4R)-3-(2-methylpyrimidin-4-yl)-2,4-diphenylcyclobutyl]pyrimidine
PubChem CID158120915
Molecular FormulaC117H119Cl3N16O8S4
Molecular Weight2111.97 g/mol
Exact Mass2108.73
IUPAC Namebis(4-[(2S,4S)-3-[2,6-bis(ethylsulfonyl)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-2,6-dipropylpyrimidine);4-chloro-6-[3-(6-chloropyrimidin-4-yl)-2,4-diphenylcyclobutyl]pyrimidine;2-chloro-4-[(2R,4R)-3-(2-methylpyrimidin-4-yl)-2,4-diphenylcyclobutyl]pyrimidine
SMILESCCCc1cc(C2[C@@H](c3ccccc3)C(c3cc(S(=O)(=O)CC)nc(S(=O)(=O)CC)n3)[C@@H]2c2ccccc2)nc(CCC)n1.CCCc1cc(C2[C@@H](c3ccccc3)C(c3cc(S(=O)(=O)CC)nc(S(=O)(=O)CC)n3)[C@@H]2c2ccccc2)nc(CCC)n1.Cc1nccc(C2[C@@H](c3ccccc3)C(c3ccnc(Cl)n3)[C@@H]2c2ccccc2)n1.Clc1cc(C2C(c3ccccc3)C(c3cc(Cl)ncn3)C2c2ccccc2)ncn1
InChIInChI=1S/2C34H40N4O4S2.C25H21ClN4.C24H18Cl2N4/c2*1-5-15-25-21-26(36-28(35-25)16-6-2)32-30(23-17-11-9-12-18-23)33(31(32)24-19-13-10-14-20-24)27-22-29(43(39,40)7-3)38-34(37-27)44(41,42)8-4;1-16-27-14-12-19(29-16)23-21(17-8-4-2-5-9-17)24(20-13-15-28-25(26)30-20)22(23)18-10-6-3-7-11-18;25-19-11-17(27-13-29-19)23-21(15-7-3-1-4-8-15)24(18-12-20(26)30-14-28-18)22(23)16-9-5-2-6-10-16/h2*9-14,17-22,30-33H,5-8,15-16H2,1-4H3;2-15,21-24H,1H3;1-14,21-24H/t2*30-,31-,32?,33?;21-,22-,23?,24?;/m111./s1
InChIKeyFRPBJVAZJNKYIT-YPVITKJDSA-N
XLogP24.11
TPSA342.80 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds32
Heavy Atoms148
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002111.97
LogP ≤ 524.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Analyze bis(4-[(2S,4S)-3-[2,6-bis(ethylsulfonyl)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-2,6-dipropylpyrimidine);4-chloro-6-[3-(6-chloropyrimidin-4-yl)-2,4-diphenylcyclobutyl]pyrimidine;2-chloro-4-[(2R,4R)-3-(2-methylpyrimidin-4-yl)-2,4-diphenylcyclobutyl]pyrimidine with MolForge

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Related Compounds

5-[(2-chloro-5-propan-2-yl-4-pyridinyl)sulfanyl]-2-methylpyrimidin-4-amine;2-methyl-5-[(2-methyl-5-propan-2-yl-4-pyridinyl)methyl]pyrimidin-4-amine;2-methyl-5-[(2-methylsulfanyl-5-propan-2-yl-4-pyridinyl)methyl]pyrimidin-4-amine;2-methyl-5-[(2-methylsulfonyl-5-propan-2-yl-4-pyridinyl)methyl]pyrimidin-4-amine;2-methyl-5-[[5-propan-2-yl-2-(5H-tetrazol-5-yl)-4-pyridinyl]methyl]pyrimidin-4-amine;2-methyl-5-[[5-propan-2-yl-2-(trifluoromethyl)-4-pyridinyl]methyl]pyrimidin-4-amine
CID 164960409
4-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-propan-2-ylpyridine-2-sulfonamide;5-[(2-chloro-5-propan-2-yl-4-pyridinyl)sulfanyl]-2-methylpyrimidin-4-amine;2-methyl-5-[(2-methyl-5-propan-2-yl-4-pyridinyl)methyl]pyrimidin-4-amine;2-methyl-5-[(2-methylsulfanyl-5-propan-2-yl-4-pyridinyl)methyl]pyrimidin-4-amine;2-methyl-5-[(2-methylsulfonyl-5-propan-2-yl-4-pyridinyl)methyl]pyrimidin-4-amine;2-methyl-5-[[5-propan-2-yl-2-(5H-tetrazol-5-yl)-4-pyridinyl]methyl]pyrimidin-4-amine;2-methyl-5-[[5-propan-2-yl-2-(trifluoromethyl)-4-pyridinyl]methyl]pyrimidin-4-amine
CID 167572500
4-Tert-butyl-2-chloro-6-methylpyrimidine;4-tert-butyl-6-chloro-2-methylpyrimidine;4-tert-butyl-6-chloro-2-piperidin-1-ylpyrimidine;bis(4-tert-butyl-2-methyl-6-phenylpyrimidine);4-tert-butyl-2-methyl-6-piperidin-1-ylpyrimidine;4-tert-butyl-6-methyl-2-piperidin-1-ylpyrimidine;tris(1-tert-butyl-4-phenylbenzene);4-(4-tert-butylphenyl)benzonitrile;5-(4-tert-butylphenyl)pyrimidin-2-amine;1-(4-tert-butylsulfonylphenyl)piperidine;ethane
CID 158505902
4-Chloro-6-propan-2-ylpyrimidine;cumene;2,3-dimethylbutane;2-methylpropane;1-methylsulfonyl-3-propan-2-ylbenzene;propan-2-ylcyclohexane;2-propan-2-ylpyridine;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine
CID 158964791
5-Chloro-4-(3-methyl-2-pyridinyl)-2-methylsulfinylpyrimidine;5-chloro-4-(3-methyl-2-pyridinyl)-2-[4-(methylsulfonylmethyl)piperidin-1-yl]pyrimidine;5-chloro-4-(3-methyl-2-pyridinyl)-2-methylsulfonylpyrimidine;4-(methylsulfonylmethyl)piperidine
CID 158972583
2,4-dichloro-6-[(2R,4R)-3-(6-chloro-2-methylpyrimidin-4-yl)-2,4-bis(4-phenylphenyl)cyclobutyl]pyrimidine;2,4-dichloro-6-[(2R,4R)-3-(6-chloro-2-methylpyrimidin-4-yl)-2,4-dithiophen-2-ylcyclobutyl]pyrimidine;2-[(1R,2S,3R,4S)-2,3-diphenyl-4-pyrazin-2-ylcyclobutyl]pyrazine;2-(2,4-diphenyl-3-pyrazin-2-ylcyclobutyl)pyrazine
CID 159038159
2-[2-(4-Tert-butylphenyl)sulfanylethylsulfanyl]-4,6-dimethylpyrimidine;2-[2-(4-tert-butylphenyl)sulfinylethylsulfanyl]-4,6-dimethylpyrimidine;2-[2-(4-tert-butylphenyl)sulfonylethylsulfanyl]-4,6-dimethylpyrimidine;2-[2-(4-fluorophenyl)sulfonylethylsulfanyl]pyrimidine;2-[2-(4-methylphenyl)sulfonylethylsulfanyl]pyrimidine
CID 159968017
bis(4-[3-[2,6-bis(ethylsulfanyl)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-2,6-bis(ethylsulfanyl)pyrimidine);4-[(2S,4S)-3-[2,6-bis(methylsulfonyl)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-2,6-diethylpyrimidine
CID 160117877
4-(2-aminoethylsulfanyl)-6-[(2R,4R)-3-[6-(2-aminoethylsulfanyl)-2-(2-phenylethyl)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-N-benzylpyrimidin-2-amine;6-[(2R,4R)-3-[6-butyl-4-(propylamino)-2-pyridinyl]-2,4-diphenylcyclobutyl]-2-N,4-N-dipropylpyridine-2,4-diamine;6-[(2R,4R)-3-[2-butyl-6-(propylamino)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-2-N,4-N-dipropylpyrimidine-2,4-diamine;6-[(2R,4R)-3-[2-butyl-6-(propylamino)pyrimidin-4-yl]-2,4-dipyridin-2-ylcyclobutyl]-2-N,4-N-dipropylpyrimidine-2,4-diamine;2-chloro-6-[(2R,4R)-3-(6-chloro-2-methylpyrimidin-4-yl)-2,4-diphenylcyclobutyl]-N-(2-methylpropyl)pyrimidin-4-amine;2-N,4-N-dipropyl-6-[(1R,2R,3R,4R)-2-[2-propyl-6-(propylamino)pyrimidin-4-yl]-3,4-dipyridin-2-ylcyclobutyl]pyrimidine-2,4-diamine
CID 160854369
4-Chloro-6-propan-2-ylpyrimidine;2,3-dimethylbutane;2-methylpropane;1-methylsulfonyl-3-propan-2-ylbenzene;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyrimidine
CID 161048517
bis(4-[(2S,4S)-3-[2,6-bis(ethylsulfonyl)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-2,6-dipropylpyrimidine);2-chloro-4-[(2R,4R)-3-(2-methylpyrimidin-4-yl)-2,4-diphenylcyclobutyl]pyrimidine
CID 161195905
2-[2-(4-Tert-butylphenyl)sulfanylethylsulfanyl]-4,6-dimethylpyrimidine;2-[2-(4-tert-butylphenyl)sulfinylethylsulfanyl]-4,6-dimethylpyrimidine;2-[2-(4-tert-butylphenyl)sulfonylethylsulfanyl]-4,6-dimethylpyrimidine;bis(2-[2-(4-methylphenyl)sulfonylethylsulfanyl]pyrimidine)
CID 161545410

Frequently Asked Questions

What is the IUPAC name of bis(4-[(2S,4S)-3-[2,6-bis(ethylsulfonyl)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-2,6-dipropylpyrimidine);4-chloro-6-[3-(6-chloropyrimidin-4-yl)-2,4-diphenylcyclobutyl]pyrimidine;2-chloro-4-[(2R,4R)-3-(2-methylpyrimidin-4-yl)-2,4-diphenylcyclobutyl]pyrimidine?
The IUPAC name of bis(4-[(2S,4S)-3-[2,6-bis(ethylsulfonyl)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-2,6-dipropylpyrimidine);4-chloro-6-[3-(6-chloropyrimidin-4-yl)-2,4-diphenylcyclobutyl]pyrimidine;2-chloro-4-[(2R,4R)-3-(2-methylpyrimidin-4-yl)-2,4-diphenylcyclobutyl]pyrimidine (CID 158120915) is bis(4-[(2S,4S)-3-[2,6-bis(ethylsulfonyl)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-2,6-dipropylpyrimidine);4-chloro-6-[3-(6-chloropyrimidin-4-yl)-2,4-diphenylcyclobutyl]pyrimidine;2-chloro-4-[(2R,4R)-3-(2-methylpyrimidin-4-yl)-2,4-diphenylcyclobutyl]pyrimidine.
What is the SMILES notation for bis(4-[(2S,4S)-3-[2,6-bis(ethylsulfonyl)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-2,6-dipropylpyrimidine);4-chloro-6-[3-(6-chloropyrimidin-4-yl)-2,4-diphenylcyclobutyl]pyrimidine;2-chloro-4-[(2R,4R)-3-(2-methylpyrimidin-4-yl)-2,4-diphenylcyclobutyl]pyrimidine?
The canonical SMILES for bis(4-[(2S,4S)-3-[2,6-bis(ethylsulfonyl)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-2,6-dipropylpyrimidine);4-chloro-6-[3-(6-chloropyrimidin-4-yl)-2,4-diphenylcyclobutyl]pyrimidine;2-chloro-4-[(2R,4R)-3-(2-methylpyrimidin-4-yl)-2,4-diphenylcyclobutyl]pyrimidine is CCCc1cc(C2[C@@H](c3ccccc3)C(c3cc(S(=O)(=O)CC)nc(S(=O)(=O)CC)n3)[C@@H]2c2ccccc2)nc(CCC)n1.CCCc1cc(C2[C@@H](c3ccccc3)C(c3cc(S(=O)(=O)CC)nc(S(=O)(=O)CC)n3)[C@@H]2c2ccccc2)nc(CCC)n1.Cc1nccc(C2[C@@H](c3ccccc3)C(c3ccnc(Cl)n3)[C@@H]2c2ccccc2)n1.Clc1cc(C2C(c3ccccc3)C(c3cc(Cl)ncn3)C2c2ccccc2)ncn1.
What is the InChIKey of bis(4-[(2S,4S)-3-[2,6-bis(ethylsulfonyl)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-2,6-dipropylpyrimidine);4-chloro-6-[3-(6-chloropyrimidin-4-yl)-2,4-diphenylcyclobutyl]pyrimidine;2-chloro-4-[(2R,4R)-3-(2-methylpyrimidin-4-yl)-2,4-diphenylcyclobutyl]pyrimidine?
The InChIKey is FRPBJVAZJNKYIT-YPVITKJDSA-N. The full InChI is InChI=1S/2C34H40N4O4S2.C25H21ClN4.C24H18Cl2N4/c2*1-5-15-25-21-26(36-28(35-25)16-6-2)32-30(23-17-11-9-12-18-23)33(31(32)24-19-13-10-14-20-24)27-22-29(43(39,40)7-3)38-34(37-27)44(41,42)8-4;1-16-27-14-12-19(29-16)23-21(17-8-4-2-5-9-17)24(20-13-15-28-25(26)30-20)22(23)18-10-6-3-7-11-18;25-19-11-17(27-13-29-19)23-21(15-7-3-1-4-8-15)24(18-12-20(26)30-14-28-18)22(23)16-9-5-2-6-10-16/h2*9-14,17-22,30-33H,5-8,15-16H2,1-4H3;2-15,21-24H,1H3;1-14,21-24H/t2*30-,31-,32?,33?;21-,22-,23?,24?;/m111./s1.
What are the key properties of bis(4-[(2S,4S)-3-[2,6-bis(ethylsulfonyl)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-2,6-dipropylpyrimidine);4-chloro-6-[3-(6-chloropyrimidin-4-yl)-2,4-diphenylcyclobutyl]pyrimidine;2-chloro-4-[(2R,4R)-3-(2-methylpyrimidin-4-yl)-2,4-diphenylcyclobutyl]pyrimidine?
bis(4-[(2S,4S)-3-[2,6-bis(ethylsulfonyl)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-2,6-dipropylpyrimidine);4-chloro-6-[3-(6-chloropyrimidin-4-yl)-2,4-diphenylcyclobutyl]pyrimidine;2-chloro-4-[(2R,4R)-3-(2-methylpyrimidin-4-yl)-2,4-diphenylcyclobutyl]pyrimidine has a molecular weight of 2111.97 g/mol, XLogP of 24.11, 32 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-[(2S,4S)-3-[2,6-bis(ethylsulfonyl)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-2,6-dipropylpyrimidine);4-chloro-6-[3-(6-chloropyrimidin-4-yl)-2,4-diphenylcyclobutyl]pyrimidine;2-chloro-4-[(2R,4R)-3-(2-methylpyrimidin-4-yl)-2,4-diphenylcyclobutyl]pyrimidine is sourced from PubChem (CID 158120915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).