5-chloro-2-[(2-methylphenyl)methylsulfanyl]-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]pyrimidine-4-carboxamide

C25H27ClN4O3S2 — CID 19119409

IUPAC5-chloro-2-[(2-methylphenyl)methylsulfanyl]-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]pyrimidine-4-carboxamide
SMILESCc1ccccc1CSc1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)n1
InChIInChI=1S/C25H27ClN4O3S2/c1-17-11-13-30(14-12-17)35(32,33)21-9-7-20(8-10-21)28-24(31)23-22(26)15-27-25(29-23)34-16-19-6-4-3-5-18(19)2/h3-10,15,17H,11-14,16H2,1-2H3,(H,28,31)
InChIKeyMPTSTDNUHDKWPK-UHFFFAOYSA-N
MW531.10 g/mol
LogP5.40
Rot. Bonds7

About 5-chloro-2-[(2-methylphenyl)methylsulfanyl]-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]pyrimidine-4-carboxamide

5-chloro-2-[(2-methylphenyl)methylsulfanyl]-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]pyrimidine-4-carboxamide (PubChem CID 19119409) has the molecular formula C25H27ClN4O3S2 and a molecular weight of 531.10 g/mol. Its IUPAC name is 5-chloro-2-[(2-methylphenyl)methylsulfanyl]-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-chloro-2-[(2-methylphenyl)methylsulfanyl]-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]pyrimidine-4-carboxamide
PubChem CID19119409
Molecular FormulaC25H27ClN4O3S2
Molecular Weight531.10 g/mol
Exact Mass530.12
IUPAC Name5-chloro-2-[(2-methylphenyl)methylsulfanyl]-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]pyrimidine-4-carboxamide
SMILESCc1ccccc1CSc1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)n1
InChIInChI=1S/C25H27ClN4O3S2/c1-17-11-13-30(14-12-17)35(32,33)21-9-7-20(8-10-21)28-24(31)23-22(26)15-27-25(29-23)34-16-19-6-4-3-5-18(19)2/h3-10,15,17H,11-14,16H2,1-2H3,(H,28,31)
InChIKeyMPTSTDNUHDKWPK-UHFFFAOYSA-N
XLogP5.40
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.10
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-chloro-2-[(2-methylphenyl)methylsulfanyl]-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]pyrimidine-4-carboxamide 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

5-chloro-N-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]-2-propan-2-ylsulfanylpyrimidine-4-carboxamide
CID 40776180
N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]pyridine-2-carboxamide
CID 26187503
6-chloro-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]pyridine-3-carboxamide
CID 9492793
2-bromo-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]benzamide
CID 1186574
5-chloro-N-[4-(dicyclohexylsulfamoyl)phenyl]-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide
CID 19119538
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[(2-methylphenyl)methylsulfanyl]acetamide
CID 126331771
2-(2-methoxyethoxy)-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]benzamide
CID 17355372
(2R)-2-(2-methylphenoxy)-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]propanamide
CID 42505330
2,5-dimethyl-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]benzamide
CID 9492798
N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-phenyl-2-phenylsulfanylacetamide
CID 2932332
N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-3-(methylsulfanylmethyl)benzamide
CID 9328413
N-(4-bromophenyl)-5-chloro-2-[(2-methylphenyl)methylsulfonyl]pyrimidine-4-carboxamide
CID 19119637

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(2-methylphenyl)methylsulfanyl]-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]pyrimidine-4-carboxamide?
The IUPAC name of 5-chloro-2-[(2-methylphenyl)methylsulfanyl]-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]pyrimidine-4-carboxamide (CID 19119409) is 5-chloro-2-[(2-methylphenyl)methylsulfanyl]-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 5-chloro-2-[(2-methylphenyl)methylsulfanyl]-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]pyrimidine-4-carboxamide?
The canonical SMILES for 5-chloro-2-[(2-methylphenyl)methylsulfanyl]-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]pyrimidine-4-carboxamide is Cc1ccccc1CSc1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)n1.
What is the InChIKey of 5-chloro-2-[(2-methylphenyl)methylsulfanyl]-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]pyrimidine-4-carboxamide?
The InChIKey is MPTSTDNUHDKWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O3S2/c1-17-11-13-30(14-12-17)35(32,33)21-9-7-20(8-10-21)28-24(31)23-22(26)15-27-25(29-23)34-16-19-6-4-3-5-18(19)2/h3-10,15,17H,11-14,16H2,1-2H3,(H,28,31).
What are the key properties of 5-chloro-2-[(2-methylphenyl)methylsulfanyl]-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]pyrimidine-4-carboxamide?
5-chloro-2-[(2-methylphenyl)methylsulfanyl]-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]pyrimidine-4-carboxamide has a molecular weight of 531.10 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(2-methylphenyl)methylsulfanyl]-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 19119409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).