N-(3-chloro-4-fluorophenyl)-2-(3-chloro-4-methylanilino)pyrimidine-5-carboxamide

C18H13Cl2FN4O — CID 109269179

IUPACN-(3-chloro-4-fluorophenyl)-2-(3-chloro-4-methylanilino)pyrimidine-5-carboxamide
SMILESCc1ccc(Nc2ncc(C(=O)Nc3ccc(F)c(Cl)c3)cn2)cc1Cl
InChIInChI=1S/C18H13Cl2FN4O/c1-10-2-3-13(6-14(10)19)25-18-22-8-11(9-23-18)17(26)24-12-4-5-16(21)15(20)7-12/h2-9H,1H3,(H,24,26)(H,22,23,25)
InChIKeyNHKLRGKETWVYQR-UHFFFAOYSA-N
MW391.23 g/mol
LogP5.23
Rot. Bonds4

About N-(3-chloro-4-fluorophenyl)-2-(3-chloro-4-methylanilino)pyrimidine-5-carboxamide

N-(3-chloro-4-fluorophenyl)-2-(3-chloro-4-methylanilino)pyrimidine-5-carboxamide (PubChem CID 109269179) has the molecular formula C18H13Cl2FN4O and a molecular weight of 391.23 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-(3-chloro-4-methylanilino)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-(3-chloro-4-methylanilino)pyrimidine-5-carboxamide
PubChem CID109269179
Molecular FormulaC18H13Cl2FN4O
Molecular Weight391.23 g/mol
Exact Mass390.05
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-(3-chloro-4-methylanilino)pyrimidine-5-carboxamide
SMILESCc1ccc(Nc2ncc(C(=O)Nc3ccc(F)c(Cl)c3)cn2)cc1Cl
InChIInChI=1S/C18H13Cl2FN4O/c1-10-2-3-13(6-14(10)19)25-18-22-8-11(9-23-18)17(26)24-12-4-5-16(21)15(20)7-12/h2-9H,1H3,(H,24,26)(H,22,23,25)
InChIKeyNHKLRGKETWVYQR-UHFFFAOYSA-N
XLogP5.23
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.23
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-chloro-4-fluoroanilino)-N-(3-chloro-4-methylphenyl)pyrimidine-5-carboxamide
CID 109269145
N-(3-chloro-4-methylphenyl)-2-(3,4-difluoroanilino)pyrimidine-5-carboxamide
CID 109269177
2-(3-chloro-4-fluoroanilino)-N-(4-chloro-2-methylphenyl)pyrimidine-5-carboxamide
CID 109269075
N-(3-chloro-4-fluorophenyl)-2-(3,5-dimethylanilino)pyrimidine-5-carboxamide
CID 109266931
2-(4-acetamidoanilino)-N-(3-chloro-4-fluorophenyl)pyrimidine-5-carboxamide
CID 109269223
2-(3,4-dichloroanilino)-N-(3,4-difluorophenyl)pyrimidine-5-carboxamide
CID 109270604
N-(3-chloro-4-methylphenyl)-2-(3,5-dimethylanilino)pyrimidine-5-carboxamide
CID 109266930
2-(3-chloro-4-fluoroanilino)-N-(2-methylphenyl)pyrimidine-5-carboxamide
CID 109265311
2-(3-chloro-4-methylanilino)-N-(2-fluorophenyl)pyrimidine-5-carboxamide
CID 109268328
N-(3-chloro-4-fluorophenyl)-2-(2-methylanilino)pyrimidine-5-carboxamide
CID 109265409
N-(3-chloro-4-methylphenyl)-2-(3-methylanilino)pyrimidine-5-carboxamide
CID 109265603
2-(3-chloro-4-fluoroanilino)-N-(3-fluorophenyl)pyrimidine-5-carboxamide
CID 109269249

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-(3-chloro-4-methylanilino)pyrimidine-5-carboxamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-(3-chloro-4-methylanilino)pyrimidine-5-carboxamide (CID 109269179) is N-(3-chloro-4-fluorophenyl)-2-(3-chloro-4-methylanilino)pyrimidine-5-carboxamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-(3-chloro-4-methylanilino)pyrimidine-5-carboxamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-(3-chloro-4-methylanilino)pyrimidine-5-carboxamide is Cc1ccc(Nc2ncc(C(=O)Nc3ccc(F)c(Cl)c3)cn2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-(3-chloro-4-methylanilino)pyrimidine-5-carboxamide?
The InChIKey is NHKLRGKETWVYQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2FN4O/c1-10-2-3-13(6-14(10)19)25-18-22-8-11(9-23-18)17(26)24-12-4-5-16(21)15(20)7-12/h2-9H,1H3,(H,24,26)(H,22,23,25).
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-(3-chloro-4-methylanilino)pyrimidine-5-carboxamide?
N-(3-chloro-4-fluorophenyl)-2-(3-chloro-4-methylanilino)pyrimidine-5-carboxamide has a molecular weight of 391.23 g/mol, XLogP of 5.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-(3-chloro-4-methylanilino)pyrimidine-5-carboxamide is sourced from PubChem (CID 109269179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).