2-[3-(2-amino-6-oxo-1H-pyrimidin-4-yl)pyrrolidin-1-yl]-6-fluorobenzonitrile

C15H14FN5O — CID 137247998

IUPAC2-[3-(2-amino-6-oxo-1H-pyrimidin-4-yl)pyrrolidin-1-yl]-6-fluorobenzonitrile
SMILESN#Cc1c(F)cccc1N1CCC(c2cc(=O)[nH]c(N)n2)C1
InChIInChI=1S/C15H14FN5O/c16-11-2-1-3-13(10(11)7-17)21-5-4-9(8-21)12-6-14(22)20-15(18)19-12/h1-3,6,9H,4-5,8H2,(H3,18,19,20,22)
InChIKeyIJIBHNFSVNDQQX-UHFFFAOYSA-N
MW299.31 g/mol
LogP1.36
Rot. Bonds2

About 2-[3-(2-amino-6-oxo-1H-pyrimidin-4-yl)pyrrolidin-1-yl]-6-fluorobenzonitrile

2-[3-(2-amino-6-oxo-1H-pyrimidin-4-yl)pyrrolidin-1-yl]-6-fluorobenzonitrile (PubChem CID 137247998) has the molecular formula C15H14FN5O and a molecular weight of 299.31 g/mol. Its IUPAC name is 2-[3-(2-amino-6-oxo-1H-pyrimidin-4-yl)pyrrolidin-1-yl]-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-[3-(2-amino-6-oxo-1H-pyrimidin-4-yl)pyrrolidin-1-yl]-6-fluorobenzonitrile
PubChem CID137247998
Molecular FormulaC15H14FN5O
Molecular Weight299.31 g/mol
Exact Mass299.12
IUPAC Name2-[3-(2-amino-6-oxo-1H-pyrimidin-4-yl)pyrrolidin-1-yl]-6-fluorobenzonitrile
SMILESN#Cc1c(F)cccc1N1CCC(c2cc(=O)[nH]c(N)n2)C1
InChIInChI=1S/C15H14FN5O/c16-11-2-1-3-13(10(11)7-17)21-5-4-9(8-21)12-6-14(22)20-15(18)19-12/h1-3,6,9H,4-5,8H2,(H3,18,19,20,22)
InChIKeyIJIBHNFSVNDQQX-UHFFFAOYSA-N
XLogP1.36
TPSA98.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.31
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[3-(2-amino-6-oxo-1H-pyrimidin-4-yl)pyrrolidin-1-yl]-6-fluorobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3R)-3-aminopyrrolidin-1-yl]-6-fluorobenzonitrile
CID 94340829
2-amino-4-[1-(5-nitro-2-pyridinyl)pyrrolidin-3-yl]-1H-pyrimidin-6-one
CID 136554465
2-amino-4-[1-(3,5-dichloro-2-pyridinyl)pyrrolidin-3-yl]-1H-pyrimidin-6-one
CID 137247997
2-[3-(4-aminopiperidin-1-yl)pyrrolidin-1-yl]-6-fluorobenzonitrile
CID 80553476
2-amino-4-[1-[(E)-4-(2-fluorophenyl)but-3-enoyl]pyrrolidin-3-yl]-1H-pyrimidin-6-one
CID 167881673
2-fluoro-6-(3-methyl-4-oxopiperidin-1-yl)benzonitrile
CID 133497507
2-[4-(dimethylamino)piperidin-1-yl]-6-fluorobenzonitrile
CID 78916048
N-[5-[(3S)-1-(2-cyano-3-fluorophenyl)piperidin-3-yl]-1H-pyrazol-4-yl]acetamide
CID 97343926
2-(3,5-dioxopiperazin-1-yl)-6-fluorobenzonitrile
CID 79512638
4-[3-[2-(dimethylamino)-6-oxo-1H-pyrimidin-4-yl]pyrrolidin-1-yl]-6-methylpyridine-3-carbonitrile
CID 137247995
2-fluoro-6-[2-(4-methyl-1,2,4-triazol-3-yl)morpholin-4-yl]benzonitrile
CID 129005614
2-fluoro-6-piperazin-1-ylbenzonitrile;hydrochloride
CID 42935470

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-amino-6-oxo-1H-pyrimidin-4-yl)pyrrolidin-1-yl]-6-fluorobenzonitrile?
The IUPAC name of 2-[3-(2-amino-6-oxo-1H-pyrimidin-4-yl)pyrrolidin-1-yl]-6-fluorobenzonitrile (CID 137247998) is 2-[3-(2-amino-6-oxo-1H-pyrimidin-4-yl)pyrrolidin-1-yl]-6-fluorobenzonitrile.
What is the SMILES notation for 2-[3-(2-amino-6-oxo-1H-pyrimidin-4-yl)pyrrolidin-1-yl]-6-fluorobenzonitrile?
The canonical SMILES for 2-[3-(2-amino-6-oxo-1H-pyrimidin-4-yl)pyrrolidin-1-yl]-6-fluorobenzonitrile is N#Cc1c(F)cccc1N1CCC(c2cc(=O)[nH]c(N)n2)C1.
What is the InChIKey of 2-[3-(2-amino-6-oxo-1H-pyrimidin-4-yl)pyrrolidin-1-yl]-6-fluorobenzonitrile?
The InChIKey is IJIBHNFSVNDQQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN5O/c16-11-2-1-3-13(10(11)7-17)21-5-4-9(8-21)12-6-14(22)20-15(18)19-12/h1-3,6,9H,4-5,8H2,(H3,18,19,20,22).
What are the key properties of 2-[3-(2-amino-6-oxo-1H-pyrimidin-4-yl)pyrrolidin-1-yl]-6-fluorobenzonitrile?
2-[3-(2-amino-6-oxo-1H-pyrimidin-4-yl)pyrrolidin-1-yl]-6-fluorobenzonitrile has a molecular weight of 299.31 g/mol, XLogP of 1.36, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-amino-6-oxo-1H-pyrimidin-4-yl)pyrrolidin-1-yl]-6-fluorobenzonitrile is sourced from PubChem (CID 137247998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).