4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide

C30H31ClN4O3S — CID 42660484

IUPAC4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide
SMILESCOc1ccc(CCNC(=O)c2ccc(CSc3nc(Cl)cc(N(C)Cc4ccccc4)n3)cc2)cc1OC
InChIInChI=1S/C30H31ClN4O3S/c1-35(19-22-7-5-4-6-8-22)28-18-27(31)33-30(34-28)39-20-23-9-12-24(13-10-23)29(36)32-16-15-21-11-14-25(37-2)26(17-21)38-3/h4-14,17-18H,15-16,19-20H2,1-3H3,(H,32,36)
InChIKeySDWSSUQSQXGAQD-UHFFFAOYSA-N
MW563.12 g/mol
LogP6.05
Rot. Bonds12

About 4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide

4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide (PubChem CID 42660484) has the molecular formula C30H31ClN4O3S and a molecular weight of 563.12 g/mol. Its IUPAC name is 4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide.

Molecular Properties

Compound Name4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide
PubChem CID42660484
Molecular FormulaC30H31ClN4O3S
Molecular Weight563.12 g/mol
Exact Mass562.18
IUPAC Name4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide
SMILESCOc1ccc(CCNC(=O)c2ccc(CSc3nc(Cl)cc(N(C)Cc4ccccc4)n3)cc2)cc1OC
InChIInChI=1S/C30H31ClN4O3S/c1-35(19-22-7-5-4-6-8-22)28-18-27(31)33-30(34-28)39-20-23-9-12-24(13-10-23)29(36)32-16-15-21-11-14-25(37-2)26(17-21)38-3/h4-14,17-18H,15-16,19-20H2,1-3H3,(H,32,36)
InChIKeySDWSSUQSQXGAQD-UHFFFAOYSA-N
XLogP6.05
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.12
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide 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

3-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]-N-(2-phenylethyl)benzamide
CID 3931248
4-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]-N-[(4-fluorophenyl)methyl]benzamide
CID 3437528
3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(3-methoxypropyl)benzamide
CID 42754274
4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide
CID 3519807
4-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]-N-(3-methylbutan-2-yl)benzamide
CID 3635080
4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(1,2-diphenylethyl)benzamide
CID 42754471
4-[[4-chloro-6-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 4613050
4-[[4-chloro-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-(3,3-diphenylpropyl)benzamide
CID 3466791
3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-[(4-fluorophenyl)methyl]benzamide
CID 42660432
3-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylbenzamide
CID 3950200
3-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 4519655
4-[[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-(3-methoxypropyl)benzamide
CID 42754391

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide?
The IUPAC name of 4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide (CID 42660484) is 4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide.
What is the SMILES notation for 4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide?
The canonical SMILES for 4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide is COc1ccc(CCNC(=O)c2ccc(CSc3nc(Cl)cc(N(C)Cc4ccccc4)n3)cc2)cc1OC.
What is the InChIKey of 4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide?
The InChIKey is SDWSSUQSQXGAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN4O3S/c1-35(19-22-7-5-4-6-8-22)28-18-27(31)33-30(34-28)39-20-23-9-12-24(13-10-23)29(36)32-16-15-21-11-14-25(37-2)26(17-21)38-3/h4-14,17-18H,15-16,19-20H2,1-3H3,(H,32,36).
What are the key properties of 4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide?
4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide has a molecular weight of 563.12 g/mol, XLogP of 6.05, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide is sourced from PubChem (CID 42660484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).