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

C93H101ClN12O8S4 — CID 161195905

IUPACbis(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
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
InChIInChI=1S/2C34H40N4O4S2.C25H21ClN4/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/h2*9-14,17-22,30-33H,5-8,15-16H2,1-4H3;2-15,21-24H,1H3/t2*30-,31-,32?,33?;21-,22-,23?,24?/m111/s1
InChIKeyUUIKEFONXKYHQB-IXXIBIPUSA-N
MW1678.63 g/mol
LogP18.09
Rot. Bonds28

About 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

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 (PubChem CID 161195905) has the molecular formula C93H101ClN12O8S4 and a molecular weight of 1678.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebis(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
PubChem CID161195905
Molecular FormulaC93H101ClN12O8S4
Molecular Weight1678.63 g/mol
Exact Mass1676.64
IUPAC Namebis(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
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
InChIInChI=1S/2C34H40N4O4S2.C25H21ClN4/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/h2*9-14,17-22,30-33H,5-8,15-16H2,1-4H3;2-15,21-24H,1H3/t2*30-,31-,32?,33?;21-,22-,23?,24?/m111/s1
InChIKeyUUIKEFONXKYHQB-IXXIBIPUSA-N
XLogP18.09
TPSA291.24 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds28
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001678.63
LogP ≤ 518.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

5-[(2-ethenyl-5-propan-2-yl-4-pyridinyl)sulfanyl]-2-methylpyrimidin-4-amine;2-methyl-5-[(2-methyl-5-propan-2-yl-4-pyridinyl)sulfanyl]pyrimidin-4-amine;2-methyl-5-[(2-methylsulfanyl-5-propan-2-yl-4-pyridinyl)sulfanyl]pyrimidin-4-amine;2-methyl-5-[(2-methylsulfonyl-5-propan-2-yl-4-pyridinyl)sulfanyl]pyrimidin-4-amine;2-methyl-5-[[5-propan-2-yl-2-(5H-tetrazol-5-yl)-4-pyridinyl]sulfanyl]pyrimidin-4-amine;2-methyl-5-[[5-propan-2-yl-2-(trifluoromethyl)-4-pyridinyl]sulfanyl]pyrimidin-4-amine
CID 167625897
2-Phenyl-4,6-bis[6-[2-phenyl-6-(4-propylsulfanyl-6-pyridin-2-yl-2-pyridinyl)pyrimidin-4-yl]-4-propylsulfanyl-2-pyridinyl]pyrimidine
CID 101233286
Ethane;bis(propan-2-ylsulfonylmethylbenzene);2-(propan-2-ylsulfonylmethyl)pyridine;3-(propan-2-ylsulfonylmethyl)pyridine;4-(propan-2-ylsulfonylmethyl)pyridine;2-(propan-2-ylsulfonylmethyl)-4-pyridin-2-ylpyrimidine;bis(2-(propan-2-ylsulfonylmethyl)pyrimidine)
CID 157056167
3-Propan-2-ylbenzenesulfonamide;4-propan-2-ylbenzenesulfonamide;2-propan-2-ylpyridine-4-sulfonamide;5-propan-2-ylpyridine-2-sulfonamide;6-propan-2-ylpyridine-3-sulfonamide;2-propan-2-ylpyrimidine-5-sulfonamide
CID 157132423
4-(2-aminoethylsulfanyl)-6-[(2R,4R)-3-[6-(2-aminoethylsulfanyl)-2-heptylpyrimidin-4-yl]-2,4-diphenylcyclobutyl]-N-hexylpyrimidin-2-amine;4-(2-aminoethylsulfanyl)-6-[(2R,4R)-3-[6-(2-aminoethylsulfanyl)-2-hexylpyrimidin-4-yl]-2,4-diphenylcyclobutyl]-N-pentylpyrimidin-2-amine;4-(2-aminoethylsulfanyl)-6-[(2R,4R)-3-[6-(2-aminoethylsulfanyl)-2-(3-methylbutyl)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-N-(2-methylpropyl)pyrimidin-2-amine;4-(2-aminoethylsulfanyl)-6-[(2R,4R)-3-[6-(2-aminoethylsulfanyl)-2-(4-methylpentyl)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-N-(3-methylbutyl)pyrimidin-2-amine;4-(2-aminoethylsulfanyl)-6-[(2R,4R)-3-[6-(2-aminoethylsulfanyl)-2-(2-methylpropyl)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-N-propan-2-ylpyrimidin-2-amine;4-(2-aminoethylsulfanyl)-6-[(2R,4R)-3-[6-(2-aminoethylsulfanyl)-2-(2-phenylethyl)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-N-benzylpyrimidin-2-amine
CID 157230855
2-tert-butyl-6-[(E)-2-(2,2-dimethylpropylsulfanyl)ethenyl]pyridine;4-tert-butyl-2-[(E)-2-(2,2-dimethylpropylsulfanyl)ethenyl]pyridine;2-tert-butyl-4-[(E)-2-(2,2-dimethylpropylsulfanyl)ethenyl]pyrimidine;4-tert-butyl-2-[(E)-2-(2,2-dimethylpropylsulfanyl)ethenyl]pyrimidine;4-tert-butyl-6-[(E)-2-(2,2-dimethylpropylsulfanyl)ethenyl]pyrimidine;2-tert-butyl-6-(2,2-dimethylpropylsulfanyl)pyridine;3-tert-butyl-2-(2,2-dimethylpropylsulfanyl)pyridine
CID 157266817
CID 157623644
CID 157623644
cumene;bis(N,N-dimethylaniline);bis(N,N-dimethylcyclohexanamine);N,N-dimethyl-1-methylidene-1-oxothian-4-amine;N,N-dimethylpyrimidin-2-amine;1-methylidene-4-propan-2-ylthiane 1-oxide;1-methylidene-4-propan-2-yl-1,4-thiazinane 1-oxide;tris(propan-2-ylcyclohexane);tris(1-propan-2-ylpiperidine);2-propan-2-ylpyrimidine
CID 157823763
cumene;bis(N,N-dimethylaniline);bis(N,N-dimethylcyclohexanamine);N,N-dimethyl-1,1-dioxothian-4-amine;N,N-dimethylpyrimidin-2-amine;1-methylidene-4-propan-2-ylthiane 1-oxide;1-methylidene-4-propan-2-yl-1,4-thiazinane 1-oxide;tris(propan-2-ylcyclohexane);tris(1-propan-2-ylpiperidine);2-propan-2-ylpyrimidine
CID 157940833
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
Bis(4-[3-[2,6-bis(methylsulfanyl)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-2,6-bis(methylsulfanyl)pyrimidine);4-[3-(2,6-diethylpyrimidin-4-yl)-2,4-diphenylcyclobutyl]-2,6-diethylpyrimidine
CID 158125681
2-benzyl-4-methylpyrimidine;2-butyl-4-(5-methyl-4H-imidazol-2-yl)pyrimidine;2-butyl-4-piperidin-1-ylpyrimidine;4-(2-butylpyrimidin-4-yl)-1,4-thiazinane 1,1-dioxide;ethane;4-methyl-5-phenyl-2H-imidazole;5-methyl-2-phenyl-4H-imidazole;2-methyl-5-phenylpyridine;2-methyl-5-phenylpyrimidine;propane
CID 158129573

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);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);2-chloro-4-[(2R,4R)-3-(2-methylpyrimidin-4-yl)-2,4-diphenylcyclobutyl]pyrimidine (CID 161195905) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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.
What is the InChIKey of 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?
The InChIKey is UUIKEFONXKYHQB-IXXIBIPUSA-N. The full InChI is InChI=1S/2C34H40N4O4S2.C25H21ClN4/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/h2*9-14,17-22,30-33H,5-8,15-16H2,1-4H3;2-15,21-24H,1H3/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);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);2-chloro-4-[(2R,4R)-3-(2-methylpyrimidin-4-yl)-2,4-diphenylcyclobutyl]pyrimidine has a molecular weight of 1678.63 g/mol, XLogP of 18.09, 28 rotatable bonds, 0 hydrogen bond donors, and 20 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);2-chloro-4-[(2R,4R)-3-(2-methylpyrimidin-4-yl)-2,4-diphenylcyclobutyl]pyrimidine is sourced from PubChem (CID 161195905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).