N-benzyl-6-[[(S)-(4-chlorophenyl)sulfinyl]methyl]-2-phenylpyrimidin-4-amine

C24H20ClN3OS — CID 40822494

IUPACN-benzyl-6-[[(S)-(4-chlorophenyl)sulfinyl]methyl]-2-phenylpyrimidin-4-amine
SMILESO=[S@@](Cc1cc(NCc2ccccc2)nc(-c2ccccc2)n1)c1ccc(Cl)cc1
InChIInChI=1S/C24H20ClN3OS/c25-20-11-13-22(14-12-20)30(29)17-21-15-23(26-16-18-7-3-1-4-8-18)28-24(27-21)19-9-5-2-6-10-19/h1-15H,16-17H2,(H,26,27,28)/t30-/m0/s1
InChIKeyGZXCRHJFLPJMTC-PMERELPUSA-N
MW433.96 g/mol
LogP5.72
Rot. Bonds7

About N-benzyl-6-[[(S)-(4-chlorophenyl)sulfinyl]methyl]-2-phenylpyrimidin-4-amine

N-benzyl-6-[[(S)-(4-chlorophenyl)sulfinyl]methyl]-2-phenylpyrimidin-4-amine (PubChem CID 40822494) has the molecular formula C24H20ClN3OS and a molecular weight of 433.96 g/mol. Its IUPAC name is N-benzyl-6-[[(S)-(4-chlorophenyl)sulfinyl]methyl]-2-phenylpyrimidin-4-amine.

Molecular Properties

Compound NameN-benzyl-6-[[(S)-(4-chlorophenyl)sulfinyl]methyl]-2-phenylpyrimidin-4-amine
PubChem CID40822494
Molecular FormulaC24H20ClN3OS
Molecular Weight433.96 g/mol
Exact Mass433.10
IUPAC NameN-benzyl-6-[[(S)-(4-chlorophenyl)sulfinyl]methyl]-2-phenylpyrimidin-4-amine
SMILESO=[S@@](Cc1cc(NCc2ccccc2)nc(-c2ccccc2)n1)c1ccc(Cl)cc1
InChIInChI=1S/C24H20ClN3OS/c25-20-11-13-22(14-12-20)30(29)17-21-15-23(26-16-18-7-3-1-4-8-18)28-24(27-21)19-9-5-2-6-10-19/h1-15H,16-17H2,(H,26,27,28)/t30-/m0/s1
InChIKeyGZXCRHJFLPJMTC-PMERELPUSA-N
XLogP5.72
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.96
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-phenyl-6-[[(R)-phenylsulfinyl]methyl]-N-prop-2-enylpyrimidin-4-amine
CID 11864206
6-[(4-chlorophenyl)methylamino]-N-cyclopropyl-2-phenylpyrimidine-4-carboxamide
CID 112851859
4-N-benzyl-2-phenyl-6-N-propylpyrimidine-4,6-diamine
CID 112879191
6-N-benzyl-2-phenyl-4-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
CID 112881219
6-[(4-chlorophenyl)sulfanylmethyl]-2-phenyl-N-prop-2-enylpyrimidin-4-amine
CID 3802142
4-N-(4-chlorophenyl)-2-phenyl-6-N-(pyridin-2-ylmethyl)pyrimidine-4,6-diamine
CID 112881334
N-benzyl-2-phenyl-6-pyrazol-1-ylpyrimidin-4-amine
CID 796111
6-ethyl-2-phenyl-N-propylpyrimidin-4-amine
CID 62192699
N-benzyl-6-chloro-4-iodopyridin-2-amine
CID 87184942
methyl 2-(benzylamino)-6-chloropyridine-4-carboxylate
CID 87562356
2-(benzylamino)-1-(4-chlorophenyl)sulfinylpropan-2-ol
CID 169101346
N-[(4-chlorophenyl)methyl]-6-(2-methoxyethylamino)-2-phenylpyrimidine-4-carboxamide
CID 112853114

Frequently Asked Questions

What is the IUPAC name of N-benzyl-6-[[(S)-(4-chlorophenyl)sulfinyl]methyl]-2-phenylpyrimidin-4-amine?
The IUPAC name of N-benzyl-6-[[(S)-(4-chlorophenyl)sulfinyl]methyl]-2-phenylpyrimidin-4-amine (CID 40822494) is N-benzyl-6-[[(S)-(4-chlorophenyl)sulfinyl]methyl]-2-phenylpyrimidin-4-amine.
What is the SMILES notation for N-benzyl-6-[[(S)-(4-chlorophenyl)sulfinyl]methyl]-2-phenylpyrimidin-4-amine?
The canonical SMILES for N-benzyl-6-[[(S)-(4-chlorophenyl)sulfinyl]methyl]-2-phenylpyrimidin-4-amine is O=[S@@](Cc1cc(NCc2ccccc2)nc(-c2ccccc2)n1)c1ccc(Cl)cc1.
What is the InChIKey of N-benzyl-6-[[(S)-(4-chlorophenyl)sulfinyl]methyl]-2-phenylpyrimidin-4-amine?
The InChIKey is GZXCRHJFLPJMTC-PMERELPUSA-N. The full InChI is InChI=1S/C24H20ClN3OS/c25-20-11-13-22(14-12-20)30(29)17-21-15-23(26-16-18-7-3-1-4-8-18)28-24(27-21)19-9-5-2-6-10-19/h1-15H,16-17H2,(H,26,27,28)/t30-/m0/s1.
What are the key properties of N-benzyl-6-[[(S)-(4-chlorophenyl)sulfinyl]methyl]-2-phenylpyrimidin-4-amine?
N-benzyl-6-[[(S)-(4-chlorophenyl)sulfinyl]methyl]-2-phenylpyrimidin-4-amine has a molecular weight of 433.96 g/mol, XLogP of 5.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-6-[[(S)-(4-chlorophenyl)sulfinyl]methyl]-2-phenylpyrimidin-4-amine is sourced from PubChem (CID 40822494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).