2-(3-chloro-4-fluoroanilino)-N-[4-(dimethylamino)phenyl]-6-methylpyrimidine-4-carboxamide

C20H19ClFN5O — CID 109337344

IUPAC2-(3-chloro-4-fluoroanilino)-N-[4-(dimethylamino)phenyl]-6-methylpyrimidine-4-carboxamide
SMILESCc1cc(C(=O)Nc2ccc(N(C)C)cc2)nc(Nc2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C20H19ClFN5O/c1-12-10-18(19(28)24-13-4-7-15(8-5-13)27(2)3)26-20(23-12)25-14-6-9-17(22)16(21)11-14/h4-11H,1-3H3,(H,24,28)(H,23,25,26)
InChIKeyGQGKORMXOYKTRZ-UHFFFAOYSA-N
MW399.86 g/mol
LogP4.64
Rot. Bonds5

About 2-(3-chloro-4-fluoroanilino)-N-[4-(dimethylamino)phenyl]-6-methylpyrimidine-4-carboxamide

2-(3-chloro-4-fluoroanilino)-N-[4-(dimethylamino)phenyl]-6-methylpyrimidine-4-carboxamide (PubChem CID 109337344) has the molecular formula C20H19ClFN5O and a molecular weight of 399.86 g/mol. Its IUPAC name is 2-(3-chloro-4-fluoroanilino)-N-[4-(dimethylamino)phenyl]-6-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(3-chloro-4-fluoroanilino)-N-[4-(dimethylamino)phenyl]-6-methylpyrimidine-4-carboxamide
PubChem CID109337344
Molecular FormulaC20H19ClFN5O
Molecular Weight399.86 g/mol
Exact Mass399.13
IUPAC Name2-(3-chloro-4-fluoroanilino)-N-[4-(dimethylamino)phenyl]-6-methylpyrimidine-4-carboxamide
SMILESCc1cc(C(=O)Nc2ccc(N(C)C)cc2)nc(Nc2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C20H19ClFN5O/c1-12-10-18(19(28)24-13-4-7-15(8-5-13)27(2)3)26-20(23-12)25-14-6-9-17(22)16(21)11-14/h4-11H,1-3H3,(H,24,28)(H,23,25,26)
InChIKeyGQGKORMXOYKTRZ-UHFFFAOYSA-N
XLogP4.64
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.86
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

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-[4-(dimethylamino)anilino]-N-(4-fluorophenyl)-6-methylpyrimidine-4-carboxamide
CID 109336925
2-(3-chloroanilino)-N-(3-chloro-4-fluorophenyl)-6-methylpyrimidine-4-carboxamide
CID 109337037
2-(4-acetylanilino)-N-(3-chloro-4-fluorophenyl)-6-methylpyrimidine-4-carboxamide
CID 109337359
N-(3-chloro-4-fluorophenyl)-2-(4-methoxyanilino)-6-methylpyrimidine-4-carboxamide
CID 109337357
4-N-(3-chloro-4-fluorophenyl)-2-N-[4-(dimethylamino)phenyl]-6-methylpyrimidine-2,4-diamine
CID 112930165
N-[4-(dimethylamino)phenyl]-2-(4-ethylanilino)-6-methylpyrimidine-4-carboxamide
CID 109336288
2-(3-chloro-4-fluoroanilino)-N-(2,4-dimethylphenyl)-6-methylpyrimidine-4-carboxamide
CID 109335672
2-(3-chloro-4-fluoroanilino)-N-(3-cyanophenyl)-6-methylpyrimidine-4-carboxamide
CID 109337349
N-(3-chloro-4-fluorophenyl)-6-methyl-2-(propan-2-ylamino)pyrimidine-4-carboxamide
CID 109319375
2-[4-(dimethylamino)anilino]-6-methyl-N-(2,4,6-trimethylphenyl)pyrimidine-4-carboxamide
CID 109336621

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluoroanilino)-N-[4-(dimethylamino)phenyl]-6-methylpyrimidine-4-carboxamide?
The IUPAC name of 2-(3-chloro-4-fluoroanilino)-N-[4-(dimethylamino)phenyl]-6-methylpyrimidine-4-carboxamide (CID 109337344) is 2-(3-chloro-4-fluoroanilino)-N-[4-(dimethylamino)phenyl]-6-methylpyrimidine-4-carboxamide.
What is the SMILES notation for 2-(3-chloro-4-fluoroanilino)-N-[4-(dimethylamino)phenyl]-6-methylpyrimidine-4-carboxamide?
The canonical SMILES for 2-(3-chloro-4-fluoroanilino)-N-[4-(dimethylamino)phenyl]-6-methylpyrimidine-4-carboxamide is Cc1cc(C(=O)Nc2ccc(N(C)C)cc2)nc(Nc2ccc(F)c(Cl)c2)n1.
What is the InChIKey of 2-(3-chloro-4-fluoroanilino)-N-[4-(dimethylamino)phenyl]-6-methylpyrimidine-4-carboxamide?
The InChIKey is GQGKORMXOYKTRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN5O/c1-12-10-18(19(28)24-13-4-7-15(8-5-13)27(2)3)26-20(23-12)25-14-6-9-17(22)16(21)11-14/h4-11H,1-3H3,(H,24,28)(H,23,25,26).
What are the key properties of 2-(3-chloro-4-fluoroanilino)-N-[4-(dimethylamino)phenyl]-6-methylpyrimidine-4-carboxamide?
2-(3-chloro-4-fluoroanilino)-N-[4-(dimethylamino)phenyl]-6-methylpyrimidine-4-carboxamide has a molecular weight of 399.86 g/mol, XLogP of 4.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluoroanilino)-N-[4-(dimethylamino)phenyl]-6-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 109337344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).