2-amino-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile

C13H13N5O — CID 135912047

IUPAC2-amino-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCN(C)c1ccc(-c2nc(N)[nH]c(=O)c2C#N)cc1
InChIInChI=1S/C13H13N5O/c1-18(2)9-5-3-8(4-6-9)11-10(7-14)12(19)17-13(15)16-11/h3-6H,1-2H3,(H3,15,16,17,19)
InChIKeyDOQZRKHDXJKSKO-UHFFFAOYSA-N
MW255.28 g/mol
LogP0.96
Rot. Bonds2

About 2-amino-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile

2-amino-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 135912047) has the molecular formula C13H13N5O and a molecular weight of 255.28 g/mol. Its IUPAC name is 2-amino-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID135912047
Molecular FormulaC13H13N5O
Molecular Weight255.28 g/mol
Exact Mass255.11
IUPAC Name2-amino-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCN(C)c1ccc(-c2nc(N)[nH]c(=O)c2C#N)cc1
InChIInChI=1S/C13H13N5O/c1-18(2)9-5-3-8(4-6-9)11-10(7-14)12(19)17-13(15)16-11/h3-6H,1-2H3,(H3,15,16,17,19)
InChIKeyDOQZRKHDXJKSKO-UHFFFAOYSA-N
XLogP0.96
TPSA98.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 50.96
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-amino-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-amino-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile (CID 135912047) is 2-amino-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-amino-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-amino-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile is CN(C)c1ccc(-c2nc(N)[nH]c(=O)c2C#N)cc1.
What is the InChIKey of 2-amino-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is DOQZRKHDXJKSKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O/c1-18(2)9-5-3-8(4-6-9)11-10(7-14)12(19)17-13(15)16-11/h3-6H,1-2H3,(H3,15,16,17,19).
What are the key properties of 2-amino-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile?
2-amino-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 255.28 g/mol, XLogP of 0.96, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135912047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).