2-(3-cyanoanilino)-N-[2-(4-fluorophenyl)ethyl]pyrimidine-4-carboxamide

C20H16FN5O — CID 109308543

IUPAC2-(3-cyanoanilino)-N-[2-(4-fluorophenyl)ethyl]pyrimidine-4-carboxamide
SMILESN#Cc1cccc(Nc2nccc(C(=O)NCCc3ccc(F)cc3)n2)c1
InChIInChI=1S/C20H16FN5O/c21-16-6-4-14(5-7-16)8-10-23-19(27)18-9-11-24-20(26-18)25-17-3-1-2-15(12-17)13-22/h1-7,9,11-12H,8,10H2,(H,23,27)(H,24,25,26)
InChIKeyCFBVWKNAGPYVSR-UHFFFAOYSA-N
MW361.38 g/mol
LogP3.20
Rot. Bonds6

About 2-(3-cyanoanilino)-N-[2-(4-fluorophenyl)ethyl]pyrimidine-4-carboxamide

2-(3-cyanoanilino)-N-[2-(4-fluorophenyl)ethyl]pyrimidine-4-carboxamide (PubChem CID 109308543) has the molecular formula C20H16FN5O and a molecular weight of 361.38 g/mol. Its IUPAC name is 2-(3-cyanoanilino)-N-[2-(4-fluorophenyl)ethyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(3-cyanoanilino)-N-[2-(4-fluorophenyl)ethyl]pyrimidine-4-carboxamide
PubChem CID109308543
Molecular FormulaC20H16FN5O
Molecular Weight361.38 g/mol
Exact Mass361.13
IUPAC Name2-(3-cyanoanilino)-N-[2-(4-fluorophenyl)ethyl]pyrimidine-4-carboxamide
SMILESN#Cc1cccc(Nc2nccc(C(=O)NCCc3ccc(F)cc3)n2)c1
InChIInChI=1S/C20H16FN5O/c21-16-6-4-14(5-7-16)8-10-23-19(27)18-9-11-24-20(26-18)25-17-3-1-2-15(12-17)13-22/h1-7,9,11-12H,8,10H2,(H,23,27)(H,24,25,26)
InChIKeyCFBVWKNAGPYVSR-UHFFFAOYSA-N
XLogP3.20
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[[4-[2-(4-fluorophenyl)ethylcarbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109308533
2-(3-cyanoanilino)-N-(3-methylbutyl)pyrimidine-4-carboxamide
CID 109311960
6-(3-cyanoanilino)-N-[2-(4-fluorophenyl)ethyl]pyridazine-3-carboxamide
CID 109122198
2-(3-chloroanilino)-N-[2-(4-chlorophenyl)ethyl]pyrimidine-4-carboxamide
CID 109309818
2-(3-cyanoanilino)-N-[(2-methoxyphenyl)methyl]pyrimidine-4-carboxamide
CID 109306327
2-(3,5-difluoroanilino)-N-(2-pyridin-4-ylethyl)pyrimidine-4-carboxamide
CID 24967047
N-[2-(4-fluorophenyl)ethyl]-3-(pyrimidin-2-ylamino)benzamide
CID 35439149
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluoroanilino)pyrimidine-4-carboxamide
CID 109309729
2-(3-chloro-4-fluoroanilino)-N-(3-cyanophenyl)pyrimidine-4-carboxamide
CID 109317340
2-(3-acetamidoanilino)-N-[(4-fluorophenyl)methyl]pyrimidine-4-carboxamide
CID 109305715
N-[(4-fluorophenyl)methyl]-2-(3-methoxyanilino)pyrimidine-4-carboxamide
CID 109305700
2-anilino-N-[(4-fluorophenyl)methyl]pyrimidine-4-carboxamide
CID 109305662

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyanoanilino)-N-[2-(4-fluorophenyl)ethyl]pyrimidine-4-carboxamide?
The IUPAC name of 2-(3-cyanoanilino)-N-[2-(4-fluorophenyl)ethyl]pyrimidine-4-carboxamide (CID 109308543) is 2-(3-cyanoanilino)-N-[2-(4-fluorophenyl)ethyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-(3-cyanoanilino)-N-[2-(4-fluorophenyl)ethyl]pyrimidine-4-carboxamide?
The canonical SMILES for 2-(3-cyanoanilino)-N-[2-(4-fluorophenyl)ethyl]pyrimidine-4-carboxamide is N#Cc1cccc(Nc2nccc(C(=O)NCCc3ccc(F)cc3)n2)c1.
What is the InChIKey of 2-(3-cyanoanilino)-N-[2-(4-fluorophenyl)ethyl]pyrimidine-4-carboxamide?
The InChIKey is CFBVWKNAGPYVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN5O/c21-16-6-4-14(5-7-16)8-10-23-19(27)18-9-11-24-20(26-18)25-17-3-1-2-15(12-17)13-22/h1-7,9,11-12H,8,10H2,(H,23,27)(H,24,25,26).
What are the key properties of 2-(3-cyanoanilino)-N-[2-(4-fluorophenyl)ethyl]pyrimidine-4-carboxamide?
2-(3-cyanoanilino)-N-[2-(4-fluorophenyl)ethyl]pyrimidine-4-carboxamide has a molecular weight of 361.38 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyanoanilino)-N-[2-(4-fluorophenyl)ethyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 109308543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).