N-benzyl-4-(4-methylsulfonylphenyl)pyrimidin-2-amine

C18H17N3O2S — CID 117073883

IUPACN-benzyl-4-(4-methylsulfonylphenyl)pyrimidin-2-amine
SMILESCS(=O)(=O)c1ccc(-c2ccnc(NCc3ccccc3)n2)cc1
InChIInChI=1S/C18H17N3O2S/c1-24(22,23)16-9-7-15(8-10-16)17-11-12-19-18(21-17)20-13-14-5-3-2-4-6-14/h2-12H,13H2,1H3,(H,19,20,21)
InChIKeyFZONHSOENDZQNV-UHFFFAOYSA-N
MW339.42 g/mol
LogP3.16
Rot. Bonds5

About N-benzyl-4-(4-methylsulfonylphenyl)pyrimidin-2-amine

N-benzyl-4-(4-methylsulfonylphenyl)pyrimidin-2-amine (PubChem CID 117073883) has the molecular formula C18H17N3O2S and a molecular weight of 339.42 g/mol. Its IUPAC name is N-benzyl-4-(4-methylsulfonylphenyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-benzyl-4-(4-methylsulfonylphenyl)pyrimidin-2-amine
PubChem CID117073883
Molecular FormulaC18H17N3O2S
Molecular Weight339.42 g/mol
Exact Mass339.10
IUPAC NameN-benzyl-4-(4-methylsulfonylphenyl)pyrimidin-2-amine
SMILESCS(=O)(=O)c1ccc(-c2ccnc(NCc3ccccc3)n2)cc1
InChIInChI=1S/C18H17N3O2S/c1-24(22,23)16-9-7-15(8-10-16)17-11-12-19-18(21-17)20-13-14-5-3-2-4-6-14/h2-12H,13H2,1H3,(H,19,20,21)
InChIKeyFZONHSOENDZQNV-UHFFFAOYSA-N
XLogP3.16
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Urea isostere 15
CID 5329821
2,4-Diaminopyrimidine-based antagonist, 4c
CID 11538533
2,4-Diaminopyrimidine derivative, 11c
CID 11538534
5-(4-{[3,5-Difluoro-4-(methylsulfonyl)benzyl]amino}phenyl)-6-ethylpyrimidine-2,4-diamine
CID 11683469
2,4-Diaminopyrimidine derivative, 13
CID 11690097
N-cyclohexyl-4-(4-(methylsulfonyl)phenyl)-6-(trifluoromethyl)pyrimidin-2-amine
CID 9930803
N-benzyl-4-(4-(methylsulfonyl)phenyl)-6-(trifluoromethyl)pyrimidin-2-amine
CID 9931215
N-(4-fluorobenzyl)-4-(4-(methylsulfonyl)phenyl)-6-(trifluoromethyl)pyrimidin-2-amine
CID 10180742
US9676721, 32 2-cyano-1-({4-[(3,5-difluorobenzene)sulfonyl]phenyl}methyl)-3-(pyridin-4-yl)guanidine
CID 56929542
3-(6-Methyl-3-pyridyl)-5-(4-methylsulfonylphenyl)pyridin-2-amine
CID 53311392
2,4-Diaminopyrimidine derivative, 7h
CID 11546904
N-sec-butyl-4-(4-(methylsulfonyl)phenyl)-6-(trifluoromethyl)pyrimidin-2-amine
CID 45268661

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(4-methylsulfonylphenyl)pyrimidin-2-amine?
The IUPAC name of N-benzyl-4-(4-methylsulfonylphenyl)pyrimidin-2-amine (CID 117073883) is N-benzyl-4-(4-methylsulfonylphenyl)pyrimidin-2-amine.
What is the SMILES notation for N-benzyl-4-(4-methylsulfonylphenyl)pyrimidin-2-amine?
The canonical SMILES for N-benzyl-4-(4-methylsulfonylphenyl)pyrimidin-2-amine is CS(=O)(=O)c1ccc(-c2ccnc(NCc3ccccc3)n2)cc1.
What is the InChIKey of N-benzyl-4-(4-methylsulfonylphenyl)pyrimidin-2-amine?
The InChIKey is FZONHSOENDZQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S/c1-24(22,23)16-9-7-15(8-10-16)17-11-12-19-18(21-17)20-13-14-5-3-2-4-6-14/h2-12H,13H2,1H3,(H,19,20,21).
What are the key properties of N-benzyl-4-(4-methylsulfonylphenyl)pyrimidin-2-amine?
N-benzyl-4-(4-methylsulfonylphenyl)pyrimidin-2-amine has a molecular weight of 339.42 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(4-methylsulfonylphenyl)pyrimidin-2-amine is sourced from PubChem (CID 117073883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).