N-[[4-[(3-methylphenyl)sulfonylmethyl]phenyl]methyl]pyrimidin-2-amine;N-[[3-(phenylsulfanylmethyl)phenyl]methyl]pyrimidin-2-amine;N-[[4-(phenylsulfanylmethyl)phenyl]methyl]pyrimidin-2-amine;N-[[4-(pyridin-2-ylsulfinylmethyl)phenyl]methyl]pyrimidin-2-amine

C72H69N13O3S4 — CID 158899281

IUPACN-[[4-[(3-methylphenyl)sulfonylmethyl]phenyl]methyl]pyrimidin-2-amine;N-[[3-(phenylsulfanylmethyl)phenyl]methyl]pyrimidin-2-amine;N-[[4-(phenylsulfanylmethyl)phenyl]methyl]pyrimidin-2-amine;N-[[4-(pyridin-2-ylsulfinylmethyl)phenyl]methyl]pyrimidin-2-amine
SMILESCc1cccc(S(=O)(=O)Cc2ccc(CNc3ncccn3)cc2)c1.O=S(Cc1ccc(CNc2ncccn2)cc1)c1ccccn1.c1ccc(SCc2ccc(CNc3ncccn3)cc2)cc1.c1ccc(SCc2cccc(CNc3ncccn3)c2)cc1
InChIInChI=1S/C19H19N3O2S.2C18H17N3S.C17H16N4OS/c1-15-4-2-5-18(12-15)25(23,24)14-17-8-6-16(7-9-17)13-22-19-20-10-3-11-21-19;1-2-8-17(9-3-1)22-14-16-7-4-6-15(12-16)13-21-18-19-10-5-11-20-18;1-2-5-17(6-3-1)22-14-16-9-7-15(8-10-16)13-21-18-19-11-4-12-20-18;22-23(16-4-1-2-9-18-16)13-15-7-5-14(6-8-15)12-21-17-19-10-3-11-20-17/h2-12H,13-14H2,1H3,(H,20,21,22);2*1-12H,13-14H2,(H,19,20,21);1-11H,12-13H2,(H,19,20,21)
InChIKeyJFFOKFCDLBDPLF-UHFFFAOYSA-N
MW1292.70 g/mol
LogP14.92
Rot. Bonds24

About N-[[4-[(3-methylphenyl)sulfonylmethyl]phenyl]methyl]pyrimidin-2-amine;N-[[3-(phenylsulfanylmethyl)phenyl]methyl]pyrimidin-2-amine;N-[[4-(phenylsulfanylmethyl)phenyl]methyl]pyrimidin-2-amine;N-[[4-(pyridin-2-ylsulfinylmethyl)phenyl]methyl]pyrimidin-2-amine

N-[[4-[(3-methylphenyl)sulfonylmethyl]phenyl]methyl]pyrimidin-2-amine;N-[[3-(phenylsulfanylmethyl)phenyl]methyl]pyrimidin-2-amine;N-[[4-(phenylsulfanylmethyl)phenyl]methyl]pyrimidin-2-amine;N-[[4-(pyridin-2-ylsulfinylmethyl)phenyl]methyl]pyrimidin-2-amine (PubChem CID 158899281) has the molecular formula C72H69N13O3S4 and a molecular weight of 1292.70 g/mol. Its IUPAC name is N-[[4-[(3-methylphenyl)sulfonylmethyl]phenyl]methyl]pyrimidin-2-amine;N-[[3-(phenylsulfanylmethyl)phenyl]methyl]pyrimidin-2-amine;N-[[4-(phenylsulfanylmethyl)phenyl]methyl]pyrimidin-2-amine;N-[[4-(pyridin-2-ylsulfinylmethyl)phenyl]methyl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[[4-[(3-methylphenyl)sulfonylmethyl]phenyl]methyl]pyrimidin-2-amine;N-[[3-(phenylsulfanylmethyl)phenyl]methyl]pyrimidin-2-amine;N-[[4-(phenylsulfanylmethyl)phenyl]methyl]pyrimidin-2-amine;N-[[4-(pyridin-2-ylsulfinylmethyl)phenyl]methyl]pyrimidin-2-amine
PubChem CID158899281
Molecular FormulaC72H69N13O3S4
Molecular Weight1292.70 g/mol
Exact Mass1291.45
IUPAC NameN-[[4-[(3-methylphenyl)sulfonylmethyl]phenyl]methyl]pyrimidin-2-amine;N-[[3-(phenylsulfanylmethyl)phenyl]methyl]pyrimidin-2-amine;N-[[4-(phenylsulfanylmethyl)phenyl]methyl]pyrimidin-2-amine;N-[[4-(pyridin-2-ylsulfinylmethyl)phenyl]methyl]pyrimidin-2-amine
SMILESCc1cccc(S(=O)(=O)Cc2ccc(CNc3ncccn3)cc2)c1.O=S(Cc1ccc(CNc2ncccn2)cc1)c1ccccn1.c1ccc(SCc2ccc(CNc3ncccn3)cc2)cc1.c1ccc(SCc2cccc(CNc3ncccn3)c2)cc1
InChIInChI=1S/C19H19N3O2S.2C18H17N3S.C17H16N4OS/c1-15-4-2-5-18(12-15)25(23,24)14-17-8-6-16(7-9-17)13-22-19-20-10-3-11-21-19;1-2-8-17(9-3-1)22-14-16-7-4-6-15(12-16)13-21-18-19-10-5-11-20-18;1-2-5-17(6-3-1)22-14-16-9-7-15(8-10-16)13-21-18-19-11-4-12-20-18;22-23(16-4-1-2-9-18-16)13-15-7-5-14(6-8-15)12-21-17-19-10-3-11-20-17/h2-12H,13-14H2,1H3,(H,20,21,22);2*1-12H,13-14H2,(H,19,20,21);1-11H,12-13H2,(H,19,20,21)
InChIKeyJFFOKFCDLBDPLF-UHFFFAOYSA-N
XLogP14.92
TPSA215.34 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds24
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001292.70
LogP ≤ 514.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Analyze N-[[4-[(3-methylphenyl)sulfonylmethyl]phenyl]methyl]pyrimidin-2-amine;N-[[3-(phenylsulfanylmethyl)phenyl]methyl]pyrimidin-2-amine;N-[[4-(phenylsulfanylmethyl)phenyl]methyl]pyrimidin-2-amine;N-[[4-(pyridin-2-ylsulfinylmethyl)phenyl]methyl]pyrimidin-2-amine with MolForge

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Launch Full Analysis

Related Compounds

5-[2-Fluoro-4-(2-piperidin-4-ylsulfonyl-3-pyridinyl)phenyl]pyrimidin-2-amine
CID 90313360
5-[2-Fluoro-4-[2-(1-methylsulfinylpiperidin-4-yl)sulfonyl-3-pyridinyl]phenyl]pyrimidin-2-amine
CID 137396202
5-[2-Fluoro-4-[2-[2-(methylamino)pyrimidin-5-yl]phenyl]phenyl]pyrimidin-2-amine;5-[2-fluoro-4-[2-propan-2-ylsulfonyl-6-(trifluoromethyl)pyridin-3-yl]phenyl]pyrimidin-2-amine
CID 159505074
4-[4-[1-[[5-[2-[2-Amino-4-(4-ethylsulfonylphenyl)-6-methylpyrimidin-5-yl]ethynyl]-2-pyridinyl]amino]propan-2-ylsulfonyl]phenyl]-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-2-amine
CID 91281460
1-pyridin-2-yl-1-pyridin-2-ylsulfonyl-N-[(4-pyrimidin-2-ylphenyl)methyl]methanamine
CID 152546214
Bis(tert-butylsulfinylbenzene);1-tert-butylsulfinylbutane;2-tert-butylsulfinylpyridine;bis(3-tert-butylsulfinylpyridine);5-tert-butylsulfinylpyrimidine;1-tert-butylsulfonylbutane;2-ethylsulfonyl-2-methylpropane;methane;2-methyl-2-methylsulfinylpropane;2-methyl-2-methylsulfonylpropane;2-methyl-2-propylsulfinylpropane;2-methyl-2-propylsulfonylpropane
CID 157910087
5-[2-Fluoro-4-(2-piperidin-4-ylsulfonyl-3-pyridinyl)phenyl]pyrimidin-2-amine;pyrimidin-2-amine
CID 159023062
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
4,6-Bis(3,5-dipyridin-2-ylphenyl)-2-methylpyrimidine;1-(3,5-diphenylphenyl)sulfonyl-3,5-diphenylbenzene;4-(3,5-dipyridin-3-ylphenyl)-2-methyl-6-(3-phenyl-5-pyridin-3-ylphenyl)pyrimidine;4-(3,5-dipyridin-3-ylphenyl)-6-(3-phenyl-5-pyridin-3-ylphenyl)pyrimidine;methane
CID 160234916
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
4,6-Bis(3,5-dipyridin-2-ylphenyl)-2-methylpyrimidine;1-(3,5-diphenylphenyl)sulfonyl-3,5-diphenylbenzene;4-(3,5-dipyridin-3-ylphenyl)-6-(3-phenyl-5-pyridin-3-ylphenyl)pyrimidine
CID 161213713
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 N-[[4-[(3-methylphenyl)sulfonylmethyl]phenyl]methyl]pyrimidin-2-amine;N-[[3-(phenylsulfanylmethyl)phenyl]methyl]pyrimidin-2-amine;N-[[4-(phenylsulfanylmethyl)phenyl]methyl]pyrimidin-2-amine;N-[[4-(pyridin-2-ylsulfinylmethyl)phenyl]methyl]pyrimidin-2-amine?
The IUPAC name of N-[[4-[(3-methylphenyl)sulfonylmethyl]phenyl]methyl]pyrimidin-2-amine;N-[[3-(phenylsulfanylmethyl)phenyl]methyl]pyrimidin-2-amine;N-[[4-(phenylsulfanylmethyl)phenyl]methyl]pyrimidin-2-amine;N-[[4-(pyridin-2-ylsulfinylmethyl)phenyl]methyl]pyrimidin-2-amine (CID 158899281) is N-[[4-[(3-methylphenyl)sulfonylmethyl]phenyl]methyl]pyrimidin-2-amine;N-[[3-(phenylsulfanylmethyl)phenyl]methyl]pyrimidin-2-amine;N-[[4-(phenylsulfanylmethyl)phenyl]methyl]pyrimidin-2-amine;N-[[4-(pyridin-2-ylsulfinylmethyl)phenyl]methyl]pyrimidin-2-amine.
What is the SMILES notation for N-[[4-[(3-methylphenyl)sulfonylmethyl]phenyl]methyl]pyrimidin-2-amine;N-[[3-(phenylsulfanylmethyl)phenyl]methyl]pyrimidin-2-amine;N-[[4-(phenylsulfanylmethyl)phenyl]methyl]pyrimidin-2-amine;N-[[4-(pyridin-2-ylsulfinylmethyl)phenyl]methyl]pyrimidin-2-amine?
The canonical SMILES for N-[[4-[(3-methylphenyl)sulfonylmethyl]phenyl]methyl]pyrimidin-2-amine;N-[[3-(phenylsulfanylmethyl)phenyl]methyl]pyrimidin-2-amine;N-[[4-(phenylsulfanylmethyl)phenyl]methyl]pyrimidin-2-amine;N-[[4-(pyridin-2-ylsulfinylmethyl)phenyl]methyl]pyrimidin-2-amine is Cc1cccc(S(=O)(=O)Cc2ccc(CNc3ncccn3)cc2)c1.O=S(Cc1ccc(CNc2ncccn2)cc1)c1ccccn1.c1ccc(SCc2ccc(CNc3ncccn3)cc2)cc1.c1ccc(SCc2cccc(CNc3ncccn3)c2)cc1.
What is the InChIKey of N-[[4-[(3-methylphenyl)sulfonylmethyl]phenyl]methyl]pyrimidin-2-amine;N-[[3-(phenylsulfanylmethyl)phenyl]methyl]pyrimidin-2-amine;N-[[4-(phenylsulfanylmethyl)phenyl]methyl]pyrimidin-2-amine;N-[[4-(pyridin-2-ylsulfinylmethyl)phenyl]methyl]pyrimidin-2-amine?
The InChIKey is JFFOKFCDLBDPLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2S.2C18H17N3S.C17H16N4OS/c1-15-4-2-5-18(12-15)25(23,24)14-17-8-6-16(7-9-17)13-22-19-20-10-3-11-21-19;1-2-8-17(9-3-1)22-14-16-7-4-6-15(12-16)13-21-18-19-10-5-11-20-18;1-2-5-17(6-3-1)22-14-16-9-7-15(8-10-16)13-21-18-19-11-4-12-20-18;22-23(16-4-1-2-9-18-16)13-15-7-5-14(6-8-15)12-21-17-19-10-3-11-20-17/h2-12H,13-14H2,1H3,(H,20,21,22);2*1-12H,13-14H2,(H,19,20,21);1-11H,12-13H2,(H,19,20,21).
What are the key properties of N-[[4-[(3-methylphenyl)sulfonylmethyl]phenyl]methyl]pyrimidin-2-amine;N-[[3-(phenylsulfanylmethyl)phenyl]methyl]pyrimidin-2-amine;N-[[4-(phenylsulfanylmethyl)phenyl]methyl]pyrimidin-2-amine;N-[[4-(pyridin-2-ylsulfinylmethyl)phenyl]methyl]pyrimidin-2-amine?
N-[[4-[(3-methylphenyl)sulfonylmethyl]phenyl]methyl]pyrimidin-2-amine;N-[[3-(phenylsulfanylmethyl)phenyl]methyl]pyrimidin-2-amine;N-[[4-(phenylsulfanylmethyl)phenyl]methyl]pyrimidin-2-amine;N-[[4-(pyridin-2-ylsulfinylmethyl)phenyl]methyl]pyrimidin-2-amine has a molecular weight of 1292.70 g/mol, XLogP of 14.92, 24 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(3-methylphenyl)sulfonylmethyl]phenyl]methyl]pyrimidin-2-amine;N-[[3-(phenylsulfanylmethyl)phenyl]methyl]pyrimidin-2-amine;N-[[4-(phenylsulfanylmethyl)phenyl]methyl]pyrimidin-2-amine;N-[[4-(pyridin-2-ylsulfinylmethyl)phenyl]methyl]pyrimidin-2-amine is sourced from PubChem (CID 158899281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).