4-[[4-[benzyl(methyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide

C30H32N4OS — CID 42680018

IUPAC4-[[4-[benzyl(methyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide
SMILESCC(C)CNC(=O)c1ccc(CSc2nc(-c3ccccc3)cc(N(C)Cc3ccccc3)n2)cc1
InChIInChI=1S/C30H32N4OS/c1-22(2)19-31-29(35)26-16-14-24(15-17-26)21-36-30-32-27(25-12-8-5-9-13-25)18-28(33-30)34(3)20-23-10-6-4-7-11-23/h4-18,22H,19-21H2,1-3H3,(H,31,35)
InChIKeyKTSHGPNDNXCTBY-UHFFFAOYSA-N
MW496.68 g/mol
LogP6.46
Rot. Bonds10

About 4-[[4-[benzyl(methyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide

4-[[4-[benzyl(methyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide (PubChem CID 42680018) has the molecular formula C30H32N4OS and a molecular weight of 496.68 g/mol. Its IUPAC name is 4-[[4-[benzyl(methyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide.

Molecular Properties

Compound Name4-[[4-[benzyl(methyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide
PubChem CID42680018
Molecular FormulaC30H32N4OS
Molecular Weight496.68 g/mol
Exact Mass496.23
IUPAC Name4-[[4-[benzyl(methyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide
SMILESCC(C)CNC(=O)c1ccc(CSc2nc(-c3ccccc3)cc(N(C)Cc3ccccc3)n2)cc1
InChIInChI=1S/C30H32N4OS/c1-22(2)19-31-29(35)26-16-14-24(15-17-26)21-36-30-32-27(25-12-8-5-9-13-25)18-28(33-30)34(3)20-23-10-6-4-7-11-23/h4-18,22H,19-21H2,1-3H3,(H,31,35)
InChIKeyKTSHGPNDNXCTBY-UHFFFAOYSA-N
XLogP6.46
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.68
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[benzyl(methyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide?
The IUPAC name of 4-[[4-[benzyl(methyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide (CID 42680018) is 4-[[4-[benzyl(methyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide.
What is the SMILES notation for 4-[[4-[benzyl(methyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide?
The canonical SMILES for 4-[[4-[benzyl(methyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide is CC(C)CNC(=O)c1ccc(CSc2nc(-c3ccccc3)cc(N(C)Cc3ccccc3)n2)cc1.
What is the InChIKey of 4-[[4-[benzyl(methyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide?
The InChIKey is KTSHGPNDNXCTBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4OS/c1-22(2)19-31-29(35)26-16-14-24(15-17-26)21-36-30-32-27(25-12-8-5-9-13-25)18-28(33-30)34(3)20-23-10-6-4-7-11-23/h4-18,22H,19-21H2,1-3H3,(H,31,35).
What are the key properties of 4-[[4-[benzyl(methyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide?
4-[[4-[benzyl(methyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide has a molecular weight of 496.68 g/mol, XLogP of 6.46, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[benzyl(methyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 42680018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).