3-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide

C26H29ClN4O4S — CID 4519655

IUPAC3-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide
SMILESCOc1ccc(CCNC(=O)c2cccc(CSc3nc(Cl)cc(N4CCOCC4)n3)c2)cc1OC
InChIInChI=1S/C26H29ClN4O4S/c1-33-21-7-6-18(15-22(21)34-2)8-9-28-25(32)20-5-3-4-19(14-20)17-36-26-29-23(27)16-24(30-26)31-10-12-35-13-11-31/h3-7,14-16H,8-13,17H2,1-2H3,(H,28,32)
InChIKeyBEKIQXLHOJVVEI-UHFFFAOYSA-N
MW529.06 g/mol
LogP4.25
Rot. Bonds10

About 3-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide

3-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide (PubChem CID 4519655) has the molecular formula C26H29ClN4O4S and a molecular weight of 529.06 g/mol. Its IUPAC name is 3-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide.

Molecular Properties

Compound Name3-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide
PubChem CID4519655
Molecular FormulaC26H29ClN4O4S
Molecular Weight529.06 g/mol
Exact Mass528.16
IUPAC Name3-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide
SMILESCOc1ccc(CCNC(=O)c2cccc(CSc3nc(Cl)cc(N4CCOCC4)n3)c2)cc1OC
InChIInChI=1S/C26H29ClN4O4S/c1-33-21-7-6-18(15-22(21)34-2)8-9-28-25(32)20-5-3-4-19(14-20)17-36-26-29-23(27)16-24(30-26)31-10-12-35-13-11-31/h3-7,14-16H,8-13,17H2,1-2H3,(H,28,32)
InChIKeyBEKIQXLHOJVVEI-UHFFFAOYSA-N
XLogP4.25
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.06
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[4-chloro-6-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 4613050
3-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)benzamide
CID 42754190
3-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-phenylethyl)benzamide
CID 3623060
3-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]-N-(2-phenylethyl)benzamide
CID 3931248
3-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-N-cyclohexylbenzamide
CID 3969780
N-butyl-3-[[4-chloro-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]sulfanylmethyl]benzamide
CID 4618913
3-[[4-chloro-6-[4-(2-methylphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylbenzamide
CID 42766258
N-(6-aminohexyl)-3-[[4-chloro-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]sulfanylmethyl]benzamide
CID 5187071
4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 42660484
4-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-phenylethyl)benzamide
CID 42766290
N-butan-2-yl-3-[[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzamide
CID 3565030
4-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-N-(3,4-dimethylphenyl)benzamide
CID 42754337

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide?
The IUPAC name of 3-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide (CID 4519655) is 3-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide.
What is the SMILES notation for 3-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide?
The canonical SMILES for 3-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide is COc1ccc(CCNC(=O)c2cccc(CSc3nc(Cl)cc(N4CCOCC4)n3)c2)cc1OC.
What is the InChIKey of 3-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide?
The InChIKey is BEKIQXLHOJVVEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O4S/c1-33-21-7-6-18(15-22(21)34-2)8-9-28-25(32)20-5-3-4-19(14-20)17-36-26-29-23(27)16-24(30-26)31-10-12-35-13-11-31/h3-7,14-16H,8-13,17H2,1-2H3,(H,28,32).
What are the key properties of 3-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide?
3-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide has a molecular weight of 529.06 g/mol, XLogP of 4.25, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide is sourced from PubChem (CID 4519655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).