2-(4-methylsulfanylanilino)-N-(4-phenyl-3-pyridinyl)pyrimidine-4-carboxamide

C23H19N5OS — CID 134543081

IUPAC2-(4-methylsulfanylanilino)-N-(4-phenyl-3-pyridinyl)pyrimidine-4-carboxamide
SMILESCSc1ccc(Nc2nccc(C(=O)Nc3cnccc3-c3ccccc3)n2)cc1
InChIInChI=1S/C23H19N5OS/c1-30-18-9-7-17(8-10-18)26-23-25-14-12-20(28-23)22(29)27-21-15-24-13-11-19(21)16-5-3-2-4-6-16/h2-15H,1H3,(H,27,29)(H,25,26,28)
InChIKeyOJSAQEQTTRFDFW-UHFFFAOYSA-N
MW413.51 g/mol
LogP5.26
Rot. Bonds6

About 2-(4-methylsulfanylanilino)-N-(4-phenyl-3-pyridinyl)pyrimidine-4-carboxamide

2-(4-methylsulfanylanilino)-N-(4-phenyl-3-pyridinyl)pyrimidine-4-carboxamide (PubChem CID 134543081) has the molecular formula C23H19N5OS and a molecular weight of 413.51 g/mol. Its IUPAC name is 2-(4-methylsulfanylanilino)-N-(4-phenyl-3-pyridinyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(4-methylsulfanylanilino)-N-(4-phenyl-3-pyridinyl)pyrimidine-4-carboxamide
PubChem CID134543081
Molecular FormulaC23H19N5OS
Molecular Weight413.51 g/mol
Exact Mass413.13
IUPAC Name2-(4-methylsulfanylanilino)-N-(4-phenyl-3-pyridinyl)pyrimidine-4-carboxamide
SMILESCSc1ccc(Nc2nccc(C(=O)Nc3cnccc3-c3ccccc3)n2)cc1
InChIInChI=1S/C23H19N5OS/c1-30-18-9-7-17(8-10-18)26-23-25-14-12-20(28-23)22(29)27-21-15-24-13-11-19(21)16-5-3-2-4-6-16/h2-15H,1H3,(H,27,29)(H,25,26,28)
InChIKeyOJSAQEQTTRFDFW-UHFFFAOYSA-N
XLogP5.26
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.51
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(6-fluoro-3-pyridinyl)amino]-N-(4-phenyl-3-pyridinyl)pyrimidine-4-carboxamide
CID 134556611
2-[(1-methyltriazol-4-yl)amino]-N-(4-phenyl-3-pyridinyl)pyrimidine-4-carboxamide
CID 134556719
2-[(3-methyl-1,2-thiazol-5-yl)amino]-N-(4-phenyl-3-pyridinyl)pyrimidine-4-carboxamide
CID 134556717
2-(4-cyanoanilino)-N-[4-(4-fluorophenyl)-3-pyridinyl]pyrimidine-4-carboxamide
CID 134556469
N-(4-phenyl-3-pyridinyl)-2-(3-propan-2-yloxypropylamino)pyrimidine-4-carboxamide
CID 134556674
2-(4-acetamidoanilino)-N-phenylpyrimidine-4-carboxamide
CID 109313556
2-anilino-N-(4-methylphenyl)pyrimidine-4-carboxamide
CID 109313398
N-(2-ethylphenyl)-2-(4-fluoroanilino)pyrimidine-4-carboxamide
CID 109315593
2-anilino-N-(3-methylphenyl)pyrimidine-4-carboxamide
CID 109313397
2-anilino-N-[4-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyrimidine-4-carboxamide
CID 134543214
N-(3-acetylphenyl)-2-anilinopyrimidine-4-carboxamide
CID 109313448
N-(2-ethoxyphenyl)-2-(4-fluoroanilino)pyrimidine-4-carboxamide
CID 109316584

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfanylanilino)-N-(4-phenyl-3-pyridinyl)pyrimidine-4-carboxamide?
The IUPAC name of 2-(4-methylsulfanylanilino)-N-(4-phenyl-3-pyridinyl)pyrimidine-4-carboxamide (CID 134543081) is 2-(4-methylsulfanylanilino)-N-(4-phenyl-3-pyridinyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 2-(4-methylsulfanylanilino)-N-(4-phenyl-3-pyridinyl)pyrimidine-4-carboxamide?
The canonical SMILES for 2-(4-methylsulfanylanilino)-N-(4-phenyl-3-pyridinyl)pyrimidine-4-carboxamide is CSc1ccc(Nc2nccc(C(=O)Nc3cnccc3-c3ccccc3)n2)cc1.
What is the InChIKey of 2-(4-methylsulfanylanilino)-N-(4-phenyl-3-pyridinyl)pyrimidine-4-carboxamide?
The InChIKey is OJSAQEQTTRFDFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5OS/c1-30-18-9-7-17(8-10-18)26-23-25-14-12-20(28-23)22(29)27-21-15-24-13-11-19(21)16-5-3-2-4-6-16/h2-15H,1H3,(H,27,29)(H,25,26,28).
What are the key properties of 2-(4-methylsulfanylanilino)-N-(4-phenyl-3-pyridinyl)pyrimidine-4-carboxamide?
2-(4-methylsulfanylanilino)-N-(4-phenyl-3-pyridinyl)pyrimidine-4-carboxamide has a molecular weight of 413.51 g/mol, XLogP of 5.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfanylanilino)-N-(4-phenyl-3-pyridinyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 134543081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).