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

C17H21N5O — CID 135434918

IUPAC2-(butylamino)-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCCCCNc1nc(-c2ccc(N(C)C)cc2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C17H21N5O/c1-4-5-10-19-17-20-15(14(11-18)16(23)21-17)12-6-8-13(9-7-12)22(2)3/h6-9H,4-5,10H2,1-3H3,(H2,19,20,21,23)
InChIKeyFSGVIZVVVGZTRG-UHFFFAOYSA-N
MW311.39 g/mol
LogP2.59
Rot. Bonds6

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

2-(butylamino)-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 135434918) has the molecular formula C17H21N5O and a molecular weight of 311.39 g/mol. Its IUPAC name is 2-(butylamino)-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-(butylamino)-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID135434918
Molecular FormulaC17H21N5O
Molecular Weight311.39 g/mol
Exact Mass311.17
IUPAC Name2-(butylamino)-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCCCCNc1nc(-c2ccc(N(C)C)cc2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C17H21N5O/c1-4-5-10-19-17-20-15(14(11-18)16(23)21-17)12-6-8-13(9-7-12)22(2)3/h6-9H,4-5,10H2,1-3H3,(H2,19,20,21,23)
InChIKeyFSGVIZVVVGZTRG-UHFFFAOYSA-N
XLogP2.59
TPSA84.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(butylamino)-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-(butylamino)-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile (CID 135434918) is 2-(butylamino)-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-(butylamino)-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-(butylamino)-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile is CCCCNc1nc(-c2ccc(N(C)C)cc2)c(C#N)c(=O)[nH]1.
What is the InChIKey of 2-(butylamino)-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is FSGVIZVVVGZTRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O/c1-4-5-10-19-17-20-15(14(11-18)16(23)21-17)12-6-8-13(9-7-12)22(2)3/h6-9H,4-5,10H2,1-3H3,(H2,19,20,21,23).
What are the key properties of 2-(butylamino)-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile?
2-(butylamino)-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 311.39 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylamino)-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135434918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).