2-(benzylamino)-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile

C19H16N4O2 — CID 135434908

IUPAC2-(benzylamino)-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCOc1ccc(-c2nc(NCc3ccccc3)[nH]c(=O)c2C#N)cc1
InChIInChI=1S/C19H16N4O2/c1-25-15-9-7-14(8-10-15)17-16(11-20)18(24)23-19(22-17)21-12-13-5-3-2-4-6-13/h2-10H,12H2,1H3,(H2,21,22,23,24)
InChIKeyOVCKEZSIFHJWMK-UHFFFAOYSA-N
MW332.36 g/mol
LogP2.93
Rot. Bonds5

About 2-(benzylamino)-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile

2-(benzylamino)-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 135434908) has the molecular formula C19H16N4O2 and a molecular weight of 332.36 g/mol. Its IUPAC name is 2-(benzylamino)-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-(benzylamino)-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID135434908
Molecular FormulaC19H16N4O2
Molecular Weight332.36 g/mol
Exact Mass332.13
IUPAC Name2-(benzylamino)-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCOc1ccc(-c2nc(NCc3ccccc3)[nH]c(=O)c2C#N)cc1
InChIInChI=1S/C19H16N4O2/c1-25-15-9-7-14(8-10-15)17-16(11-20)18(24)23-19(22-17)21-12-13-5-3-2-4-6-13/h2-10H,12H2,1H3,(H2,21,22,23,24)
InChIKeyOVCKEZSIFHJWMK-UHFFFAOYSA-N
XLogP2.93
TPSA90.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-(benzylamino)-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile (CID 135434908) is 2-(benzylamino)-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-(benzylamino)-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-(benzylamino)-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile is COc1ccc(-c2nc(NCc3ccccc3)[nH]c(=O)c2C#N)cc1.
What is the InChIKey of 2-(benzylamino)-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is OVCKEZSIFHJWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O2/c1-25-15-9-7-14(8-10-15)17-16(11-20)18(24)23-19(22-17)21-12-13-5-3-2-4-6-13/h2-10H,12H2,1H3,(H2,21,22,23,24).
What are the key properties of 2-(benzylamino)-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
2-(benzylamino)-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 332.36 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135434908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).