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

C24H25ClN4O2S — CID 42754337

IUPAC4-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-N-(3,4-dimethylphenyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(CSc3nc(Cl)cc(N4CCOCC4)n3)cc2)cc1C
InChIInChI=1S/C24H25ClN4O2S/c1-16-3-8-20(13-17(16)2)26-23(30)19-6-4-18(5-7-19)15-32-24-27-21(25)14-22(28-24)29-9-11-31-12-10-29/h3-8,13-14H,9-12,15H2,1-2H3,(H,26,30)
InChIKeySZEXTZRYZNSTAG-UHFFFAOYSA-N
MW469.01 g/mol
LogP5.13
Rot. Bonds6

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

4-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-N-(3,4-dimethylphenyl)benzamide (PubChem CID 42754337) has the molecular formula C24H25ClN4O2S and a molecular weight of 469.01 g/mol. Its IUPAC name is 4-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-N-(3,4-dimethylphenyl)benzamide.

Molecular Properties

Compound Name4-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-N-(3,4-dimethylphenyl)benzamide
PubChem CID42754337
Molecular FormulaC24H25ClN4O2S
Molecular Weight469.01 g/mol
Exact Mass468.14
IUPAC Name4-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-N-(3,4-dimethylphenyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(CSc3nc(Cl)cc(N4CCOCC4)n3)cc2)cc1C
InChIInChI=1S/C24H25ClN4O2S/c1-16-3-8-20(13-17(16)2)26-23(30)19-6-4-18(5-7-19)15-32-24-27-21(25)14-22(28-24)29-9-11-31-12-10-29/h3-8,13-14H,9-12,15H2,1-2H3,(H,26,30)
InChIKeySZEXTZRYZNSTAG-UHFFFAOYSA-N
XLogP5.13
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.01
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(3,4-dimethylphenyl)benzamide
CID 4313402
4-[[4-chloro-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(3,4-dimethylphenyl)benzamide
CID 3538347
[4-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]phenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 4274011
N-(4-fluorophenyl)-4-[(4-morpholin-4-yl-6-propan-2-ylpyrimidin-2-yl)sulfanylmethyl]benzamide
CID 42827414
[4-[[4-chloro-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-morpholin-4-ylmethanone
CID 5023451
4-[(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanylmethyl]-N-(2-fluorophenyl)benzamide
CID 42754315
N-(3,4-dimethylphenyl)-6-morpholin-4-ylpyridine-3-carboxamide
CID 17424831
[4-[[4-chloro-6-[4-(2-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-morpholin-4-ylmethanone
CID 1055678
4-[[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid
CID 3438742
[4-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]phenyl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 3921601
3-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 4519655
3-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-N-cyclohexylbenzamide
CID 3969780

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-N-(3,4-dimethylphenyl)benzamide?
The IUPAC name of 4-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-N-(3,4-dimethylphenyl)benzamide (CID 42754337) is 4-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-N-(3,4-dimethylphenyl)benzamide.
What is the SMILES notation for 4-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-N-(3,4-dimethylphenyl)benzamide?
The canonical SMILES for 4-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-N-(3,4-dimethylphenyl)benzamide is Cc1ccc(NC(=O)c2ccc(CSc3nc(Cl)cc(N4CCOCC4)n3)cc2)cc1C.
What is the InChIKey of 4-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-N-(3,4-dimethylphenyl)benzamide?
The InChIKey is SZEXTZRYZNSTAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O2S/c1-16-3-8-20(13-17(16)2)26-23(30)19-6-4-18(5-7-19)15-32-24-27-21(25)14-22(28-24)29-9-11-31-12-10-29/h3-8,13-14H,9-12,15H2,1-2H3,(H,26,30).
What are the key properties of 4-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-N-(3,4-dimethylphenyl)benzamide?
4-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-N-(3,4-dimethylphenyl)benzamide has a molecular weight of 469.01 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-N-(3,4-dimethylphenyl)benzamide is sourced from PubChem (CID 42754337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).