5-chloro-2-[(2-fluorophenyl)methylsulfanyl]-N-[4-[(4-methoxybenzoyl)amino]phenyl]pyrimidine-4-carboxamide

C26H20ClFN4O3S — CID 45132892

IUPAC5-chloro-2-[(2-fluorophenyl)methylsulfanyl]-N-[4-[(4-methoxybenzoyl)amino]phenyl]pyrimidine-4-carboxamide
SMILESCOc1ccc(C(=O)Nc2ccc(NC(=O)c3nc(SCc4ccccc4F)ncc3Cl)cc2)cc1
InChIInChI=1S/C26H20ClFN4O3S/c1-35-20-12-6-16(7-13-20)24(33)30-18-8-10-19(11-9-18)31-25(34)23-21(27)14-29-26(32-23)36-15-17-4-2-3-5-22(17)28/h2-14H,15H2,1H3,(H,30,33)(H,31,34)
InChIKeyKGBUGDQYWRRSDJ-UHFFFAOYSA-N
MW522.99 g/mol
LogP6.07
Rot. Bonds8

About 5-chloro-2-[(2-fluorophenyl)methylsulfanyl]-N-[4-[(4-methoxybenzoyl)amino]phenyl]pyrimidine-4-carboxamide

5-chloro-2-[(2-fluorophenyl)methylsulfanyl]-N-[4-[(4-methoxybenzoyl)amino]phenyl]pyrimidine-4-carboxamide (PubChem CID 45132892) has the molecular formula C26H20ClFN4O3S and a molecular weight of 522.99 g/mol. Its IUPAC name is 5-chloro-2-[(2-fluorophenyl)methylsulfanyl]-N-[4-[(4-methoxybenzoyl)amino]phenyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-chloro-2-[(2-fluorophenyl)methylsulfanyl]-N-[4-[(4-methoxybenzoyl)amino]phenyl]pyrimidine-4-carboxamide
PubChem CID45132892
Molecular FormulaC26H20ClFN4O3S
Molecular Weight522.99 g/mol
Exact Mass522.09
IUPAC Name5-chloro-2-[(2-fluorophenyl)methylsulfanyl]-N-[4-[(4-methoxybenzoyl)amino]phenyl]pyrimidine-4-carboxamide
SMILESCOc1ccc(C(=O)Nc2ccc(NC(=O)c3nc(SCc4ccccc4F)ncc3Cl)cc2)cc1
InChIInChI=1S/C26H20ClFN4O3S/c1-35-20-12-6-16(7-13-20)24(33)30-18-8-10-19(11-9-18)31-25(34)23-21(27)14-29-26(32-23)36-15-17-4-2-3-5-22(17)28/h2-14H,15H2,1H3,(H,30,33)(H,31,34)
InChIKeyKGBUGDQYWRRSDJ-UHFFFAOYSA-N
XLogP6.07
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.99
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[(2-fluorophenyl)methylsulfanyl]phenyl]-4-methoxybenzamide
CID 19318775
2-[(2-chlorophenyl)methylsulfanyl]-N-(4-methoxyphenyl)-5-(4-methylphenyl)sulfanylpyrimidine-4-carboxamide
CID 35671731
N-[4-[(2-fluorophenyl)methylamino]phenyl]-4-methoxybenzamide
CID 112982380
4-[[2-(2-fluorophenyl)acetyl]amino]-N-(4-methoxyphenyl)benzamide
CID 2677119
(4-chloro-3-methylphenyl) 5-chloro-2-[(2-fluorophenyl)methylsulfanyl]pyrimidine-4-carboxylate
CID 39867930
5-chloro-N-[3-(4-chloroanilino)-3-oxopropyl]-2-[(2-chlorophenyl)methylsulfanyl]pyrimidine-4-carboxamide
CID 51065638
5-chloro-2-ethylsulfanyl-N-[4-(4-methoxyanilino)-4-oxobutyl]pyrimidine-4-carboxamide
CID 51065633
5-chloro-2-[(2-methylphenyl)methylsulfanyl]-N-[3-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
CID 17012734
N-[5-[2-(2-fluorophenyl)ethylamino]-2-pyridinyl]-4-methoxybenzamide
CID 113028186
2-fluoro-N-[4-[(4-methoxybenzoyl)amino]phenyl]benzamide
CID 1287432
5-[2-(2-fluorophenyl)ethylamino]-N-(4-methoxyphenyl)pyridine-3-carboxamide
CID 109236376
N-[3-[(2-fluorophenyl)methylsulfanyl]phenyl]-3-methoxybenzamide
CID 19318774

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(2-fluorophenyl)methylsulfanyl]-N-[4-[(4-methoxybenzoyl)amino]phenyl]pyrimidine-4-carboxamide?
The IUPAC name of 5-chloro-2-[(2-fluorophenyl)methylsulfanyl]-N-[4-[(4-methoxybenzoyl)amino]phenyl]pyrimidine-4-carboxamide (CID 45132892) is 5-chloro-2-[(2-fluorophenyl)methylsulfanyl]-N-[4-[(4-methoxybenzoyl)amino]phenyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 5-chloro-2-[(2-fluorophenyl)methylsulfanyl]-N-[4-[(4-methoxybenzoyl)amino]phenyl]pyrimidine-4-carboxamide?
The canonical SMILES for 5-chloro-2-[(2-fluorophenyl)methylsulfanyl]-N-[4-[(4-methoxybenzoyl)amino]phenyl]pyrimidine-4-carboxamide is COc1ccc(C(=O)Nc2ccc(NC(=O)c3nc(SCc4ccccc4F)ncc3Cl)cc2)cc1.
What is the InChIKey of 5-chloro-2-[(2-fluorophenyl)methylsulfanyl]-N-[4-[(4-methoxybenzoyl)amino]phenyl]pyrimidine-4-carboxamide?
The InChIKey is KGBUGDQYWRRSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClFN4O3S/c1-35-20-12-6-16(7-13-20)24(33)30-18-8-10-19(11-9-18)31-25(34)23-21(27)14-29-26(32-23)36-15-17-4-2-3-5-22(17)28/h2-14H,15H2,1H3,(H,30,33)(H,31,34).
What are the key properties of 5-chloro-2-[(2-fluorophenyl)methylsulfanyl]-N-[4-[(4-methoxybenzoyl)amino]phenyl]pyrimidine-4-carboxamide?
5-chloro-2-[(2-fluorophenyl)methylsulfanyl]-N-[4-[(4-methoxybenzoyl)amino]phenyl]pyrimidine-4-carboxamide has a molecular weight of 522.99 g/mol, XLogP of 6.07, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(2-fluorophenyl)methylsulfanyl]-N-[4-[(4-methoxybenzoyl)amino]phenyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 45132892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).