6-amino-1-benzyl-2-oxopyrimidine-5-carbonitrile

C12H10N4O — CID 504353

IUPAC6-amino-1-benzyl-2-oxopyrimidine-5-carbonitrile
SMILESN#Cc1cnc(=O)n(Cc2ccccc2)c1N
InChIInChI=1S/C12H10N4O/c13-6-10-7-15-12(17)16(11(10)14)8-9-4-2-1-3-5-9/h1-5,7H,8,14H2
InChIKeyQTWVHUMDQGKNHZ-UHFFFAOYSA-N
MW226.24 g/mol
LogP0.75
Rot. Bonds2

About 6-amino-1-benzyl-2-oxopyrimidine-5-carbonitrile

6-amino-1-benzyl-2-oxopyrimidine-5-carbonitrile (PubChem CID 504353) has the molecular formula C12H10N4O and a molecular weight of 226.24 g/mol. Its IUPAC name is 6-amino-1-benzyl-2-oxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name6-amino-1-benzyl-2-oxopyrimidine-5-carbonitrile
PubChem CID504353
Molecular FormulaC12H10N4O
Molecular Weight226.24 g/mol
Exact Mass226.09
IUPAC Name6-amino-1-benzyl-2-oxopyrimidine-5-carbonitrile
SMILESN#Cc1cnc(=O)n(Cc2ccccc2)c1N
InChIInChI=1S/C12H10N4O/c13-6-10-7-15-12(17)16(11(10)14)8-9-4-2-1-3-5-9/h1-5,7H,8,14H2
InChIKeyQTWVHUMDQGKNHZ-UHFFFAOYSA-N
XLogP0.75
TPSA84.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-amino-1-benzyl-2-oxopyrimidine-5-carbonitrile?
The IUPAC name of 6-amino-1-benzyl-2-oxopyrimidine-5-carbonitrile (CID 504353) is 6-amino-1-benzyl-2-oxopyrimidine-5-carbonitrile.
What is the SMILES notation for 6-amino-1-benzyl-2-oxopyrimidine-5-carbonitrile?
The canonical SMILES for 6-amino-1-benzyl-2-oxopyrimidine-5-carbonitrile is N#Cc1cnc(=O)n(Cc2ccccc2)c1N.
What is the InChIKey of 6-amino-1-benzyl-2-oxopyrimidine-5-carbonitrile?
The InChIKey is QTWVHUMDQGKNHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O/c13-6-10-7-15-12(17)16(11(10)14)8-9-4-2-1-3-5-9/h1-5,7H,8,14H2.
What are the key properties of 6-amino-1-benzyl-2-oxopyrimidine-5-carbonitrile?
6-amino-1-benzyl-2-oxopyrimidine-5-carbonitrile has a molecular weight of 226.24 g/mol, XLogP of 0.75, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-benzyl-2-oxopyrimidine-5-carbonitrile is sourced from PubChem (CID 504353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).