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

C19H13ClFN5O — CID 112850360

IUPACN-(3-chloro-4-fluorophenyl)-6-(2-cyanoanilino)-2-methylpyrimidine-4-carboxamide
SMILESCc1nc(Nc2ccccc2C#N)cc(C(=O)Nc2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C19H13ClFN5O/c1-11-23-17(19(27)25-13-6-7-15(21)14(20)8-13)9-18(24-11)26-16-5-3-2-4-12(16)10-22/h2-9H,1H3,(H,25,27)(H,23,24,26)
InChIKeyBVKCFKQLOKYWLY-UHFFFAOYSA-N
MW381.80 g/mol
LogP4.45
Rot. Bonds4

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

N-(3-chloro-4-fluorophenyl)-6-(2-cyanoanilino)-2-methylpyrimidine-4-carboxamide (PubChem CID 112850360) has the molecular formula C19H13ClFN5O and a molecular weight of 381.80 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-6-(2-cyanoanilino)-2-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-6-(2-cyanoanilino)-2-methylpyrimidine-4-carboxamide
PubChem CID112850360
Molecular FormulaC19H13ClFN5O
Molecular Weight381.80 g/mol
Exact Mass381.08
IUPAC NameN-(3-chloro-4-fluorophenyl)-6-(2-cyanoanilino)-2-methylpyrimidine-4-carboxamide
SMILESCc1nc(Nc2ccccc2C#N)cc(C(=O)Nc2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C19H13ClFN5O/c1-11-23-17(19(27)25-13-6-7-15(21)14(20)8-13)9-18(24-11)26-16-5-3-2-4-12(16)10-22/h2-9H,1H3,(H,25,27)(H,23,24,26)
InChIKeyBVKCFKQLOKYWLY-UHFFFAOYSA-N
XLogP4.45
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.80
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-(2-cyanoanilino)-2-methyl-N-(4-methylphenyl)pyrimidine-4-carboxamide
CID 112848467
N-(3-acetamidophenyl)-6-(2-cyanoanilino)-2-methylpyrimidine-4-carboxamide
CID 112850860
6-(2-cyanoanilino)-N-(3,5-dimethylphenyl)-2-methylpyrimidine-4-carboxamide
CID 112849147
6-(2-chloroanilino)-N-(4-cyanophenyl)-2-methylpyrimidine-4-carboxamide
CID 112850016
6-(3-chloro-4-fluoroanilino)-N-(4-fluorophenyl)-2-methylpyrimidine-4-carboxamide
CID 112849936
6-(2-cyanoanilino)-2-methyl-N-propan-2-ylpyrimidine-4-carboxamide
CID 109360758
N-(2-cyanophenyl)-2-methyl-6-[2-(trifluoromethyl)anilino]pyrimidine-4-carboxamide
CID 112850765
6-(4-chloro-2-methylanilino)-N-(4-cyanophenyl)-2-methylpyrimidine-4-carboxamide
CID 112850278
6-(3,4-dichloroanilino)-N-(2-fluorophenyl)-2-methylpyrimidine-4-carboxamide
CID 112849857
6-(2-fluoroanilino)-2-methyl-N-(4-methylphenyl)pyrimidine-4-carboxamide
CID 112848419
N-(2-cyanophenyl)-6-(2,5-dimethylanilino)-2-methylpyrimidine-4-carboxamide
CID 112848947
N-(2-cyanophenyl)-2-methyl-6-(3-methylanilino)pyrimidine-4-carboxamide
CID 112848255

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-6-(2-cyanoanilino)-2-methylpyrimidine-4-carboxamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-6-(2-cyanoanilino)-2-methylpyrimidine-4-carboxamide (CID 112850360) is N-(3-chloro-4-fluorophenyl)-6-(2-cyanoanilino)-2-methylpyrimidine-4-carboxamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-6-(2-cyanoanilino)-2-methylpyrimidine-4-carboxamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-6-(2-cyanoanilino)-2-methylpyrimidine-4-carboxamide is Cc1nc(Nc2ccccc2C#N)cc(C(=O)Nc2ccc(F)c(Cl)c2)n1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-6-(2-cyanoanilino)-2-methylpyrimidine-4-carboxamide?
The InChIKey is BVKCFKQLOKYWLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClFN5O/c1-11-23-17(19(27)25-13-6-7-15(21)14(20)8-13)9-18(24-11)26-16-5-3-2-4-12(16)10-22/h2-9H,1H3,(H,25,27)(H,23,24,26).
What are the key properties of N-(3-chloro-4-fluorophenyl)-6-(2-cyanoanilino)-2-methylpyrimidine-4-carboxamide?
N-(3-chloro-4-fluorophenyl)-6-(2-cyanoanilino)-2-methylpyrimidine-4-carboxamide has a molecular weight of 381.80 g/mol, XLogP of 4.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-6-(2-cyanoanilino)-2-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 112850360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).