2-(4-acetylanilino)-N-(3-chloro-4-fluorophenyl)-6-methylpyrimidine-4-carboxamide

C20H16ClFN4O2 — CID 109337359

IUPAC2-(4-acetylanilino)-N-(3-chloro-4-fluorophenyl)-6-methylpyrimidine-4-carboxamide
SMILESCC(=O)c1ccc(Nc2nc(C)cc(C(=O)Nc3ccc(F)c(Cl)c3)n2)cc1
InChIInChI=1S/C20H16ClFN4O2/c1-11-9-18(19(28)24-15-7-8-17(22)16(21)10-15)26-20(23-11)25-14-5-3-13(4-6-14)12(2)27/h3-10H,1-2H3,(H,24,28)(H,23,25,26)
InChIKeyQQWLEXYOJNMZMS-UHFFFAOYSA-N
MW398.83 g/mol
LogP4.78
Rot. Bonds5

About 2-(4-acetylanilino)-N-(3-chloro-4-fluorophenyl)-6-methylpyrimidine-4-carboxamide

2-(4-acetylanilino)-N-(3-chloro-4-fluorophenyl)-6-methylpyrimidine-4-carboxamide (PubChem CID 109337359) has the molecular formula C20H16ClFN4O2 and a molecular weight of 398.83 g/mol. Its IUPAC name is 2-(4-acetylanilino)-N-(3-chloro-4-fluorophenyl)-6-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(4-acetylanilino)-N-(3-chloro-4-fluorophenyl)-6-methylpyrimidine-4-carboxamide
PubChem CID109337359
Molecular FormulaC20H16ClFN4O2
Molecular Weight398.83 g/mol
Exact Mass398.09
IUPAC Name2-(4-acetylanilino)-N-(3-chloro-4-fluorophenyl)-6-methylpyrimidine-4-carboxamide
SMILESCC(=O)c1ccc(Nc2nc(C)cc(C(=O)Nc3ccc(F)c(Cl)c3)n2)cc1
InChIInChI=1S/C20H16ClFN4O2/c1-11-9-18(19(28)24-15-7-8-17(22)16(21)10-15)26-20(23-11)25-14-5-3-13(4-6-14)12(2)27/h3-10H,1-2H3,(H,24,28)(H,23,25,26)
InChIKeyQQWLEXYOJNMZMS-UHFFFAOYSA-N
XLogP4.78
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.83
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-chloro-4-fluorophenyl)-2-(4-methoxyanilino)-6-methylpyrimidine-4-carboxamide
CID 109337357
N-(3-chloro-4-fluorophenyl)-2-[4-(dimethylamino)anilino]-6-methylpyrimidine-4-carboxamide
CID 109337360
2-(3-chloro-4-fluoroanilino)-N-(4-fluorophenyl)-6-methylpyrimidine-4-carboxamide
CID 109336900
2-(3-chloroanilino)-N-(3-chloro-4-fluorophenyl)-6-methylpyrimidine-4-carboxamide
CID 109337037
2-(4-acetylanilino)-6-methyl-N-phenylpyrimidine-4-carboxamide
CID 109334677
2-(4-acetylanilino)-N-(2-fluorophenyl)-6-methylpyrimidine-4-carboxamide
CID 109336804
2-(3-chloro-4-fluoroanilino)-N-[4-(dimethylamino)phenyl]-6-methylpyrimidine-4-carboxamide
CID 109337344
2-(3-acetylanilino)-N-(4-chlorophenyl)-6-methylpyrimidine-4-carboxamide
CID 109337165
N-(3-chloro-4-fluorophenyl)-6-methyl-2-(propan-2-ylamino)pyrimidine-4-carboxamide
CID 109319375
N-(4-acetylphenyl)-2-(3,5-dimethylanilino)-6-methylpyrimidine-4-carboxamide
CID 109335926
2-(3-chloro-4-fluoroanilino)-N-(3-cyanophenyl)-6-methylpyrimidine-4-carboxamide
CID 109337349
5-(4-acetylanilino)-N-(3-chloro-4-fluorophenyl)pyridine-2-carboxamide
CID 109199519

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylanilino)-N-(3-chloro-4-fluorophenyl)-6-methylpyrimidine-4-carboxamide?
The IUPAC name of 2-(4-acetylanilino)-N-(3-chloro-4-fluorophenyl)-6-methylpyrimidine-4-carboxamide (CID 109337359) is 2-(4-acetylanilino)-N-(3-chloro-4-fluorophenyl)-6-methylpyrimidine-4-carboxamide.
What is the SMILES notation for 2-(4-acetylanilino)-N-(3-chloro-4-fluorophenyl)-6-methylpyrimidine-4-carboxamide?
The canonical SMILES for 2-(4-acetylanilino)-N-(3-chloro-4-fluorophenyl)-6-methylpyrimidine-4-carboxamide is CC(=O)c1ccc(Nc2nc(C)cc(C(=O)Nc3ccc(F)c(Cl)c3)n2)cc1.
What is the InChIKey of 2-(4-acetylanilino)-N-(3-chloro-4-fluorophenyl)-6-methylpyrimidine-4-carboxamide?
The InChIKey is QQWLEXYOJNMZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN4O2/c1-11-9-18(19(28)24-15-7-8-17(22)16(21)10-15)26-20(23-11)25-14-5-3-13(4-6-14)12(2)27/h3-10H,1-2H3,(H,24,28)(H,23,25,26).
What are the key properties of 2-(4-acetylanilino)-N-(3-chloro-4-fluorophenyl)-6-methylpyrimidine-4-carboxamide?
2-(4-acetylanilino)-N-(3-chloro-4-fluorophenyl)-6-methylpyrimidine-4-carboxamide has a molecular weight of 398.83 g/mol, XLogP of 4.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylanilino)-N-(3-chloro-4-fluorophenyl)-6-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 109337359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).