3-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]-N-(2-phenylethyl)benzamide

C31H33ClN4O3S — CID 3931248

IUPAC3-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]-N-(2-phenylethyl)benzamide
SMILESCOc1ccc(CCN(C)c2cc(Cl)nc(SCc3cccc(C(=O)NCCc4ccccc4)c3)n2)cc1OC
InChIInChI=1S/C31H33ClN4O3S/c1-36(17-15-23-12-13-26(38-2)27(19-23)39-3)29-20-28(32)34-31(35-29)40-21-24-10-7-11-25(18-24)30(37)33-16-14-22-8-5-4-6-9-22/h4-13,18-20H,14-17,21H2,1-3H3,(H,33,37)
InChIKeyKWPNGOUSWLZKAQ-UHFFFAOYSA-N
MW577.15 g/mol
LogP6.09
Rot. Bonds13

About 3-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]-N-(2-phenylethyl)benzamide

3-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]-N-(2-phenylethyl)benzamide (PubChem CID 3931248) has the molecular formula C31H33ClN4O3S and a molecular weight of 577.15 g/mol. Its IUPAC name is 3-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]-N-(2-phenylethyl)benzamide.

Molecular Properties

Compound Name3-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]-N-(2-phenylethyl)benzamide
PubChem CID3931248
Molecular FormulaC31H33ClN4O3S
Molecular Weight577.15 g/mol
Exact Mass576.20
IUPAC Name3-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]-N-(2-phenylethyl)benzamide
SMILESCOc1ccc(CCN(C)c2cc(Cl)nc(SCc3cccc(C(=O)NCCc4ccccc4)c3)n2)cc1OC
InChIInChI=1S/C31H33ClN4O3S/c1-36(17-15-23-12-13-26(38-2)27(19-23)39-3)29-20-28(32)34-31(35-29)40-21-24-10-7-11-25(18-24)30(37)33-16-14-22-8-5-4-6-9-22/h4-13,18-20H,14-17,21H2,1-3H3,(H,33,37)
InChIKeyKWPNGOUSWLZKAQ-UHFFFAOYSA-N
XLogP6.09
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.15
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 42660484
3-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylbenzamide
CID 3950200
1-[4-[3-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone
CID 3916699
3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(3-methoxypropyl)benzamide
CID 42754274
4-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]-N-[(4-fluorophenyl)methyl]benzamide
CID 3437528
3-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 4519655
4-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]-N-(3-methylbutan-2-yl)benzamide
CID 3635080
3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-[(4-fluorophenyl)methyl]benzamide
CID 42660432
ethyl 1-[3-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate
CID 4998665
3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]benzoate
CID 7144727
1-[4-[3-[[4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-6-methylpyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone
CID 46146031
2-[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanyl-N-(pyridin-4-ylmethyl)acetamide
CID 4004759

Frequently Asked Questions

What is the IUPAC name of 3-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]-N-(2-phenylethyl)benzamide?
The IUPAC name of 3-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]-N-(2-phenylethyl)benzamide (CID 3931248) is 3-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]-N-(2-phenylethyl)benzamide.
What is the SMILES notation for 3-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]-N-(2-phenylethyl)benzamide?
The canonical SMILES for 3-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]-N-(2-phenylethyl)benzamide is COc1ccc(CCN(C)c2cc(Cl)nc(SCc3cccc(C(=O)NCCc4ccccc4)c3)n2)cc1OC.
What is the InChIKey of 3-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]-N-(2-phenylethyl)benzamide?
The InChIKey is KWPNGOUSWLZKAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClN4O3S/c1-36(17-15-23-12-13-26(38-2)27(19-23)39-3)29-20-28(32)34-31(35-29)40-21-24-10-7-11-25(18-24)30(37)33-16-14-22-8-5-4-6-9-22/h4-13,18-20H,14-17,21H2,1-3H3,(H,33,37).
What are the key properties of 3-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]-N-(2-phenylethyl)benzamide?
3-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]-N-(2-phenylethyl)benzamide has a molecular weight of 577.15 g/mol, XLogP of 6.09, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]-N-(2-phenylethyl)benzamide is sourced from PubChem (CID 3931248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).