3-[[4-[benzyl(methyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-cyclopropylbenzamide

C29H28N4OS — CID 42824848

IUPAC3-[[4-[benzyl(methyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-cyclopropylbenzamide
SMILESCN(Cc1ccccc1)c1cc(-c2ccccc2)nc(SCc2cccc(C(=O)NC3CC3)c2)n1
InChIInChI=1S/C29H28N4OS/c1-33(19-21-9-4-2-5-10-21)27-18-26(23-12-6-3-7-13-23)31-29(32-27)35-20-22-11-8-14-24(17-22)28(34)30-25-15-16-25/h2-14,17-18,25H,15-16,19-20H2,1H3,(H,30,34)
InChIKeyCLZPOVHBRKEFCP-UHFFFAOYSA-N
MW480.64 g/mol
LogP5.96
Rot. Bonds9

About 3-[[4-[benzyl(methyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-cyclopropylbenzamide

3-[[4-[benzyl(methyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-cyclopropylbenzamide (PubChem CID 42824848) has the molecular formula C29H28N4OS and a molecular weight of 480.64 g/mol. Its IUPAC name is 3-[[4-[benzyl(methyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-cyclopropylbenzamide.

Molecular Properties

Compound Name3-[[4-[benzyl(methyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-cyclopropylbenzamide
PubChem CID42824848
Molecular FormulaC29H28N4OS
Molecular Weight480.64 g/mol
Exact Mass480.20
IUPAC Name3-[[4-[benzyl(methyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-cyclopropylbenzamide
SMILESCN(Cc1ccccc1)c1cc(-c2ccccc2)nc(SCc2cccc(C(=O)NC3CC3)c2)n1
InChIInChI=1S/C29H28N4OS/c1-33(19-21-9-4-2-5-10-21)27-18-26(23-12-6-3-7-13-23)31-29(32-27)35-20-22-11-8-14-24(17-22)28(34)30-25-15-16-25/h2-14,17-18,25H,15-16,19-20H2,1H3,(H,30,34)
InChIKeyCLZPOVHBRKEFCP-UHFFFAOYSA-N
XLogP5.96
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.64
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[[4-[benzyl(methyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-cyclopropylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(cyclopropylmethyl)-3-[[4-[methyl(propyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]benzamide
CID 42824859
N-ethyl-3-[[4-[methyl(propyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]benzamide
CID 46143779
N-cyclopropyl-3-[(4-morpholin-4-yl-6-phenylpyrimidin-2-yl)sulfanylmethyl]benzamide
CID 42824789
4-[[4-[benzyl(methyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide
CID 42680018
3-[[4-(dimethylamino)-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide
CID 42824836
3-[[4-chloro-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-cyclohexylbenzamide
CID 42754278
5-[[4-[benzyl(methyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(oxolan-2-ylmethyl)furan-2-carboxamide
CID 42825059
3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(3-methoxypropyl)benzamide
CID 42754274
5-[[4-[benzyl(methyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-ethylfuran-2-carboxamide
CID 42825056
3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]benzoate
CID 7144727
3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-[(4-fluorophenyl)methyl]benzamide
CID 42660432
3-[[4-[benzyl(methyl)amino]-6-(methoxymethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide
CID 46146656

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[benzyl(methyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-cyclopropylbenzamide?
The IUPAC name of 3-[[4-[benzyl(methyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-cyclopropylbenzamide (CID 42824848) is 3-[[4-[benzyl(methyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-cyclopropylbenzamide.
What is the SMILES notation for 3-[[4-[benzyl(methyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-cyclopropylbenzamide?
The canonical SMILES for 3-[[4-[benzyl(methyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-cyclopropylbenzamide is CN(Cc1ccccc1)c1cc(-c2ccccc2)nc(SCc2cccc(C(=O)NC3CC3)c2)n1.
What is the InChIKey of 3-[[4-[benzyl(methyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-cyclopropylbenzamide?
The InChIKey is CLZPOVHBRKEFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4OS/c1-33(19-21-9-4-2-5-10-21)27-18-26(23-12-6-3-7-13-23)31-29(32-27)35-20-22-11-8-14-24(17-22)28(34)30-25-15-16-25/h2-14,17-18,25H,15-16,19-20H2,1H3,(H,30,34).
What are the key properties of 3-[[4-[benzyl(methyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-cyclopropylbenzamide?
3-[[4-[benzyl(methyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-cyclopropylbenzamide has a molecular weight of 480.64 g/mol, XLogP of 5.96, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[benzyl(methyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-cyclopropylbenzamide is sourced from PubChem (CID 42824848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).