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

C15H13FN4O — CID 136973071

IUPAC4-[[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(CNc2cc(=O)[nH]c(C3CC3)n2)c(F)c1
InChIInChI=1S/C15H13FN4O/c16-12-5-9(7-17)1-2-11(12)8-18-13-6-14(21)20-15(19-13)10-3-4-10/h1-2,5-6,10H,3-4,8H2,(H2,18,19,20,21)
InChIKeyARUPURPENRNRNC-UHFFFAOYSA-N
MW284.29 g/mol
LogP2.27
Rot. Bonds4

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

4-[[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-3-fluorobenzonitrile (PubChem CID 136973071) has the molecular formula C15H13FN4O and a molecular weight of 284.29 g/mol. Its IUPAC name is 4-[[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-3-fluorobenzonitrile
PubChem CID136973071
Molecular FormulaC15H13FN4O
Molecular Weight284.29 g/mol
Exact Mass284.11
IUPAC Name4-[[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(CNc2cc(=O)[nH]c(C3CC3)n2)c(F)c1
InChIInChI=1S/C15H13FN4O/c16-12-5-9(7-17)1-2-11(12)8-18-13-6-14(21)20-15(19-13)10-3-4-10/h1-2,5-6,10H,3-4,8H2,(H2,18,19,20,21)
InChIKeyARUPURPENRNRNC-UHFFFAOYSA-N
XLogP2.27
TPSA81.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-3-fluorobenzonitrile (CID 136973071) is 4-[[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-3-fluorobenzonitrile is N#Cc1ccc(CNc2cc(=O)[nH]c(C3CC3)n2)c(F)c1.
What is the InChIKey of 4-[[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-3-fluorobenzonitrile?
The InChIKey is ARUPURPENRNRNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN4O/c16-12-5-9(7-17)1-2-11(12)8-18-13-6-14(21)20-15(19-13)10-3-4-10/h1-2,5-6,10H,3-4,8H2,(H2,18,19,20,21).
What are the key properties of 4-[[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-3-fluorobenzonitrile?
4-[[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-3-fluorobenzonitrile has a molecular weight of 284.29 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-3-fluorobenzonitrile is sourced from PubChem (CID 136973071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).