4-[[4-[benzyl-[2-(dimethylamino)ethyl]amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(4-methylphenyl)benzamide

C30H32ClN5OS — CID 42766284

IUPAC4-[[4-[benzyl-[2-(dimethylamino)ethyl]amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(4-methylphenyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(CSc3nc(Cl)cc(N(CCN(C)C)Cc4ccccc4)n3)cc2)cc1
InChIInChI=1S/C30H32ClN5OS/c1-22-9-15-26(16-10-22)32-29(37)25-13-11-24(12-14-25)21-38-30-33-27(31)19-28(34-30)36(18-17-35(2)3)20-23-7-5-4-6-8-23/h4-16,19H,17-18,20-21H2,1-3H3,(H,32,37)
InChIKeyRYVUZGKTYWGGBM-UHFFFAOYSA-N
MW546.14 g/mol
LogP6.55
Rot. Bonds11

About 4-[[4-[benzyl-[2-(dimethylamino)ethyl]amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(4-methylphenyl)benzamide

4-[[4-[benzyl-[2-(dimethylamino)ethyl]amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(4-methylphenyl)benzamide (PubChem CID 42766284) has the molecular formula C30H32ClN5OS and a molecular weight of 546.14 g/mol. Its IUPAC name is 4-[[4-[benzyl-[2-(dimethylamino)ethyl]amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(4-methylphenyl)benzamide.

Molecular Properties

Compound Name4-[[4-[benzyl-[2-(dimethylamino)ethyl]amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(4-methylphenyl)benzamide
PubChem CID42766284
Molecular FormulaC30H32ClN5OS
Molecular Weight546.14 g/mol
Exact Mass545.20
IUPAC Name4-[[4-[benzyl-[2-(dimethylamino)ethyl]amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(4-methylphenyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(CSc3nc(Cl)cc(N(CCN(C)C)Cc4ccccc4)n3)cc2)cc1
InChIInChI=1S/C30H32ClN5OS/c1-22-9-15-26(16-10-22)32-29(37)25-13-11-24(12-14-25)21-38-30-33-27(31)19-28(34-30)36(18-17-35(2)3)20-23-7-5-4-6-8-23/h4-16,19H,17-18,20-21H2,1-3H3,(H,32,37)
InChIKeyRYVUZGKTYWGGBM-UHFFFAOYSA-N
XLogP6.55
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.14
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[4-[benzyl-[2-(dimethylamino)ethyl]amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide
CID 1058138
3-[[4-[benzyl-[2-(dimethylamino)ethyl]amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-butan-2-ylbenzamide
CID 4301235
4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(1,2-diphenylethyl)benzamide
CID 42754471
3-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-(4-fluorophenyl)benzamide
CID 3640235
4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide
CID 3519807
4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 42660484
N-[4-[(dimethylamino)methyl]phenyl]-4-methylbenzamide
CID 37243297
4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-N-phenylbenzamide
CID 7570194
4-[[4-chloro-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-(3,3-diphenylpropyl)benzamide
CID 3466791
4-[[4-chloro-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 7236869
4-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(3,4-dimethylphenyl)benzamide
CID 4313402
2-[4-[benzyl-[2-(dimethylamino)ethyl]amino]-6-chloropyrimidin-2-yl]sulfanyl-1-[4-(2-ethoxyphenyl)piperazin-1-yl]ethanone
CID 3515934

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[benzyl-[2-(dimethylamino)ethyl]amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(4-methylphenyl)benzamide?
The IUPAC name of 4-[[4-[benzyl-[2-(dimethylamino)ethyl]amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(4-methylphenyl)benzamide (CID 42766284) is 4-[[4-[benzyl-[2-(dimethylamino)ethyl]amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(4-methylphenyl)benzamide.
What is the SMILES notation for 4-[[4-[benzyl-[2-(dimethylamino)ethyl]amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(4-methylphenyl)benzamide?
The canonical SMILES for 4-[[4-[benzyl-[2-(dimethylamino)ethyl]amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(4-methylphenyl)benzamide is Cc1ccc(NC(=O)c2ccc(CSc3nc(Cl)cc(N(CCN(C)C)Cc4ccccc4)n3)cc2)cc1.
What is the InChIKey of 4-[[4-[benzyl-[2-(dimethylamino)ethyl]amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(4-methylphenyl)benzamide?
The InChIKey is RYVUZGKTYWGGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN5OS/c1-22-9-15-26(16-10-22)32-29(37)25-13-11-24(12-14-25)21-38-30-33-27(31)19-28(34-30)36(18-17-35(2)3)20-23-7-5-4-6-8-23/h4-16,19H,17-18,20-21H2,1-3H3,(H,32,37).
What are the key properties of 4-[[4-[benzyl-[2-(dimethylamino)ethyl]amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(4-methylphenyl)benzamide?
4-[[4-[benzyl-[2-(dimethylamino)ethyl]amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(4-methylphenyl)benzamide has a molecular weight of 546.14 g/mol, XLogP of 6.55, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[benzyl-[2-(dimethylamino)ethyl]amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(4-methylphenyl)benzamide is sourced from PubChem (CID 42766284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).