4-[(2,5-difluorophenyl)methylamino]-2-oxo-1H-pyrimidine-6-carbonitrile

C12H8F2N4O — CID 115143589

IUPAC4-[(2,5-difluorophenyl)methylamino]-2-oxo-1H-pyrimidine-6-carbonitrile
SMILESN#Cc1cc(NCc2cc(F)ccc2F)nc(=O)[nH]1
InChIInChI=1S/C12H8F2N4O/c13-8-1-2-10(14)7(3-8)6-16-11-4-9(5-15)17-12(19)18-11/h1-4H,6H2,(H2,16,17,18,19)
InChIKeyCSSLAOBNCOOTEO-UHFFFAOYSA-N
MW262.22 g/mol
LogP1.53
Rot. Bonds3

About 4-[(2,5-difluorophenyl)methylamino]-2-oxo-1H-pyrimidine-6-carbonitrile

4-[(2,5-difluorophenyl)methylamino]-2-oxo-1H-pyrimidine-6-carbonitrile (PubChem CID 115143589) has the molecular formula C12H8F2N4O and a molecular weight of 262.22 g/mol. Its IUPAC name is 4-[(2,5-difluorophenyl)methylamino]-2-oxo-1H-pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name4-[(2,5-difluorophenyl)methylamino]-2-oxo-1H-pyrimidine-6-carbonitrile
PubChem CID115143589
Molecular FormulaC12H8F2N4O
Molecular Weight262.22 g/mol
Exact Mass262.07
IUPAC Name4-[(2,5-difluorophenyl)methylamino]-2-oxo-1H-pyrimidine-6-carbonitrile
SMILESN#Cc1cc(NCc2cc(F)ccc2F)nc(=O)[nH]1
InChIInChI=1S/C12H8F2N4O/c13-8-1-2-10(14)7(3-8)6-16-11-4-9(5-15)17-12(19)18-11/h1-4H,6H2,(H2,16,17,18,19)
InChIKeyCSSLAOBNCOOTEO-UHFFFAOYSA-N
XLogP1.53
TPSA81.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.22
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2,4-difluorophenyl)methylamino]-2-oxo-1H-pyrimidine-6-carbonitrile
CID 115143591
2-oxo-4-[(2,3,4-trimethylphenyl)methylamino]-1H-pyrimidine-6-carbonitrile
CID 115143611
4-(5-chloro-2-fluoroanilino)-2-oxo-1H-pyrimidine-6-carbonitrile
CID 115143482
4-[(2,5-difluorophenyl)methylamino]-1H-pyrimidin-6-one
CID 136975723
4-(3-fluoro-4-methoxyanilino)-2-oxo-1H-pyrimidine-6-carbonitrile
CID 115143457
2-[(2,5-difluorophenyl)methylamino]pyrimidine-4-carbonitrile
CID 107544538
4-[2-(4-methylphenyl)ethylamino]-2-oxo-1H-pyrimidine-6-carbonitrile
CID 115143658
5-[(2,5-difluorophenyl)methylamino]pyridine-2-carbonitrile
CID 79840079
N-[(2,5-difluorophenyl)methyl]-1H-benzimidazol-2-amine
CID 63795518
5-chloro-N-[(2,5-difluorophenyl)methyl]pyridin-2-amine
CID 55235504
2-chloro-N-[(2,5-difluorophenyl)methyl]-6-(trifluoromethyl)pyrimidin-4-amine
CID 114562635
2-cyclopropyl-N-[(2,5-difluorophenyl)methyl]-6-hydrazinylpyrimidin-4-amine
CID 80968458

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-difluorophenyl)methylamino]-2-oxo-1H-pyrimidine-6-carbonitrile?
The IUPAC name of 4-[(2,5-difluorophenyl)methylamino]-2-oxo-1H-pyrimidine-6-carbonitrile (CID 115143589) is 4-[(2,5-difluorophenyl)methylamino]-2-oxo-1H-pyrimidine-6-carbonitrile.
What is the SMILES notation for 4-[(2,5-difluorophenyl)methylamino]-2-oxo-1H-pyrimidine-6-carbonitrile?
The canonical SMILES for 4-[(2,5-difluorophenyl)methylamino]-2-oxo-1H-pyrimidine-6-carbonitrile is N#Cc1cc(NCc2cc(F)ccc2F)nc(=O)[nH]1.
What is the InChIKey of 4-[(2,5-difluorophenyl)methylamino]-2-oxo-1H-pyrimidine-6-carbonitrile?
The InChIKey is CSSLAOBNCOOTEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F2N4O/c13-8-1-2-10(14)7(3-8)6-16-11-4-9(5-15)17-12(19)18-11/h1-4H,6H2,(H2,16,17,18,19).
What are the key properties of 4-[(2,5-difluorophenyl)methylamino]-2-oxo-1H-pyrimidine-6-carbonitrile?
4-[(2,5-difluorophenyl)methylamino]-2-oxo-1H-pyrimidine-6-carbonitrile has a molecular weight of 262.22 g/mol, XLogP of 1.53, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-difluorophenyl)methylamino]-2-oxo-1H-pyrimidine-6-carbonitrile is sourced from PubChem (CID 115143589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).