2-[(2-methylphenyl)methyl]-6-oxo-4-pyrrolidin-1-yl-1H-pyrimidine-5-carbonitrile

C17H18N4O — CID 135995133

IUPAC2-[(2-methylphenyl)methyl]-6-oxo-4-pyrrolidin-1-yl-1H-pyrimidine-5-carbonitrile
SMILESCc1ccccc1Cc1nc(N2CCCC2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C17H18N4O/c1-12-6-2-3-7-13(12)10-15-19-16(21-8-4-5-9-21)14(11-18)17(22)20-15/h2-3,6-7H,4-5,8-10H2,1H3,(H,19,20,22)
InChIKeyGYFNBLPQUBBFSN-UHFFFAOYSA-N
MW294.36 g/mol
LogP2.14
Rot. Bonds3

About 2-[(2-methylphenyl)methyl]-6-oxo-4-pyrrolidin-1-yl-1H-pyrimidine-5-carbonitrile

2-[(2-methylphenyl)methyl]-6-oxo-4-pyrrolidin-1-yl-1H-pyrimidine-5-carbonitrile (PubChem CID 135995133) has the molecular formula C17H18N4O and a molecular weight of 294.36 g/mol. Its IUPAC name is 2-[(2-methylphenyl)methyl]-6-oxo-4-pyrrolidin-1-yl-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[(2-methylphenyl)methyl]-6-oxo-4-pyrrolidin-1-yl-1H-pyrimidine-5-carbonitrile
PubChem CID135995133
Molecular FormulaC17H18N4O
Molecular Weight294.36 g/mol
Exact Mass294.15
IUPAC Name2-[(2-methylphenyl)methyl]-6-oxo-4-pyrrolidin-1-yl-1H-pyrimidine-5-carbonitrile
SMILESCc1ccccc1Cc1nc(N2CCCC2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C17H18N4O/c1-12-6-2-3-7-13(12)10-15-19-16(21-8-4-5-9-21)14(11-18)17(22)20-15/h2-3,6-7H,4-5,8-10H2,1H3,(H,19,20,22)
InChIKeyGYFNBLPQUBBFSN-UHFFFAOYSA-N
XLogP2.14
TPSA72.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylphenyl)methyl]-6-oxo-4-pyrrolidin-1-yl-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-[(2-methylphenyl)methyl]-6-oxo-4-pyrrolidin-1-yl-1H-pyrimidine-5-carbonitrile (CID 135995133) is 2-[(2-methylphenyl)methyl]-6-oxo-4-pyrrolidin-1-yl-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[(2-methylphenyl)methyl]-6-oxo-4-pyrrolidin-1-yl-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[(2-methylphenyl)methyl]-6-oxo-4-pyrrolidin-1-yl-1H-pyrimidine-5-carbonitrile is Cc1ccccc1Cc1nc(N2CCCC2)c(C#N)c(=O)[nH]1.
What is the InChIKey of 2-[(2-methylphenyl)methyl]-6-oxo-4-pyrrolidin-1-yl-1H-pyrimidine-5-carbonitrile?
The InChIKey is GYFNBLPQUBBFSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O/c1-12-6-2-3-7-13(12)10-15-19-16(21-8-4-5-9-21)14(11-18)17(22)20-15/h2-3,6-7H,4-5,8-10H2,1H3,(H,19,20,22).
What are the key properties of 2-[(2-methylphenyl)methyl]-6-oxo-4-pyrrolidin-1-yl-1H-pyrimidine-5-carbonitrile?
2-[(2-methylphenyl)methyl]-6-oxo-4-pyrrolidin-1-yl-1H-pyrimidine-5-carbonitrile has a molecular weight of 294.36 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylphenyl)methyl]-6-oxo-4-pyrrolidin-1-yl-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135995133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).