3-fluoro-4-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)benzonitrile

C14H11FN4 — CID 118174417

IUPAC3-fluoro-4-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)benzonitrile
SMILESN#Cc1ccc(-c2ncc3c(n2)CCNC3)c(F)c1
InChIInChI=1S/C14H11FN4/c15-12-5-9(6-16)1-2-11(12)14-18-8-10-7-17-4-3-13(10)19-14/h1-2,5,8,17H,3-4,7H2
InChIKeyHHCKJQVAZDRACZ-UHFFFAOYSA-N
MW254.27 g/mol
LogP1.80
Rot. Bonds1

About 3-fluoro-4-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)benzonitrile

3-fluoro-4-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)benzonitrile (PubChem CID 118174417) has the molecular formula C14H11FN4 and a molecular weight of 254.27 g/mol. Its IUPAC name is 3-fluoro-4-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)benzonitrile
PubChem CID118174417
Molecular FormulaC14H11FN4
Molecular Weight254.27 g/mol
Exact Mass254.10
IUPAC Name3-fluoro-4-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)benzonitrile
SMILESN#Cc1ccc(-c2ncc3c(n2)CCNC3)c(F)c1
InChIInChI=1S/C14H11FN4/c15-12-5-9(6-16)1-2-11(12)14-18-8-10-7-17-4-3-13(10)19-14/h1-2,5,8,17H,3-4,7H2
InChIKeyHHCKJQVAZDRACZ-UHFFFAOYSA-N
XLogP1.80
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.27
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)benzonitrile?
The IUPAC name of 3-fluoro-4-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)benzonitrile (CID 118174417) is 3-fluoro-4-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)benzonitrile.
What is the SMILES notation for 3-fluoro-4-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)benzonitrile?
The canonical SMILES for 3-fluoro-4-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)benzonitrile is N#Cc1ccc(-c2ncc3c(n2)CCNC3)c(F)c1.
What is the InChIKey of 3-fluoro-4-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)benzonitrile?
The InChIKey is HHCKJQVAZDRACZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN4/c15-12-5-9(6-16)1-2-11(12)14-18-8-10-7-17-4-3-13(10)19-14/h1-2,5,8,17H,3-4,7H2.
What are the key properties of 3-fluoro-4-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)benzonitrile?
3-fluoro-4-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)benzonitrile has a molecular weight of 254.27 g/mol, XLogP of 1.80, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)benzonitrile is sourced from PubChem (CID 118174417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).