3-[2-(pyrimidin-5-ylmethylamino)pyrimidine-5-carbonyl]benzonitrile

C17H12N6O — CID 134539206

IUPAC3-[2-(pyrimidin-5-ylmethylamino)pyrimidine-5-carbonyl]benzonitrile
SMILESN#Cc1cccc(C(=O)c2cnc(NCc3cncnc3)nc2)c1
InChIInChI=1S/C17H12N6O/c18-5-12-2-1-3-14(4-12)16(24)15-9-22-17(23-10-15)21-8-13-6-19-11-20-7-13/h1-4,6-7,9-11H,8H2,(H,21,22,23)
InChIKeyCRPAGROPHFVERB-UHFFFAOYSA-N
MW316.32 g/mol
LogP1.98
Rot. Bonds5

About 3-[2-(pyrimidin-5-ylmethylamino)pyrimidine-5-carbonyl]benzonitrile

3-[2-(pyrimidin-5-ylmethylamino)pyrimidine-5-carbonyl]benzonitrile (PubChem CID 134539206) has the molecular formula C17H12N6O and a molecular weight of 316.32 g/mol. Its IUPAC name is 3-[2-(pyrimidin-5-ylmethylamino)pyrimidine-5-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-[2-(pyrimidin-5-ylmethylamino)pyrimidine-5-carbonyl]benzonitrile
PubChem CID134539206
Molecular FormulaC17H12N6O
Molecular Weight316.32 g/mol
Exact Mass316.11
IUPAC Name3-[2-(pyrimidin-5-ylmethylamino)pyrimidine-5-carbonyl]benzonitrile
SMILESN#Cc1cccc(C(=O)c2cnc(NCc3cncnc3)nc2)c1
InChIInChI=1S/C17H12N6O/c18-5-12-2-1-3-14(4-12)16(24)15-9-22-17(23-10-15)21-8-13-6-19-11-20-7-13/h1-4,6-7,9-11H,8H2,(H,21,22,23)
InChIKeyCRPAGROPHFVERB-UHFFFAOYSA-N
XLogP1.98
TPSA104.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(pyrimidin-5-ylmethylamino)pyrimidine-5-carbonyl]benzonitrile?
The IUPAC name of 3-[2-(pyrimidin-5-ylmethylamino)pyrimidine-5-carbonyl]benzonitrile (CID 134539206) is 3-[2-(pyrimidin-5-ylmethylamino)pyrimidine-5-carbonyl]benzonitrile.
What is the SMILES notation for 3-[2-(pyrimidin-5-ylmethylamino)pyrimidine-5-carbonyl]benzonitrile?
The canonical SMILES for 3-[2-(pyrimidin-5-ylmethylamino)pyrimidine-5-carbonyl]benzonitrile is N#Cc1cccc(C(=O)c2cnc(NCc3cncnc3)nc2)c1.
What is the InChIKey of 3-[2-(pyrimidin-5-ylmethylamino)pyrimidine-5-carbonyl]benzonitrile?
The InChIKey is CRPAGROPHFVERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N6O/c18-5-12-2-1-3-14(4-12)16(24)15-9-22-17(23-10-15)21-8-13-6-19-11-20-7-13/h1-4,6-7,9-11H,8H2,(H,21,22,23).
What are the key properties of 3-[2-(pyrimidin-5-ylmethylamino)pyrimidine-5-carbonyl]benzonitrile?
3-[2-(pyrimidin-5-ylmethylamino)pyrimidine-5-carbonyl]benzonitrile has a molecular weight of 316.32 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(pyrimidin-5-ylmethylamino)pyrimidine-5-carbonyl]benzonitrile is sourced from PubChem (CID 134539206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).