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

C22H32N6O — CID 135434929

IUPAC2-[5-(diethylamino)pentan-2-ylamino]-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCCN(CC)CCCC(C)Nc1nc(-c2ccc(N(C)C)cc2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C22H32N6O/c1-6-28(7-2)14-8-9-16(3)24-22-25-20(19(15-23)21(29)26-22)17-10-12-18(13-11-17)27(4)5/h10-13,16H,6-9,14H2,1-5H3,(H2,24,25,26,29)
InChIKeyZXSYIWJPJVZLBB-UHFFFAOYSA-N
MW396.54 g/mol
LogP3.30
Rot. Bonds10

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

2-[5-(diethylamino)pentan-2-ylamino]-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 135434929) has the molecular formula C22H32N6O and a molecular weight of 396.54 g/mol. Its IUPAC name is 2-[5-(diethylamino)pentan-2-ylamino]-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[5-(diethylamino)pentan-2-ylamino]-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID135434929
Molecular FormulaC22H32N6O
Molecular Weight396.54 g/mol
Exact Mass396.26
IUPAC Name2-[5-(diethylamino)pentan-2-ylamino]-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCCN(CC)CCCC(C)Nc1nc(-c2ccc(N(C)C)cc2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C22H32N6O/c1-6-28(7-2)14-8-9-16(3)24-22-25-20(19(15-23)21(29)26-22)17-10-12-18(13-11-17)27(4)5/h10-13,16H,6-9,14H2,1-5H3,(H2,24,25,26,29)
InChIKeyZXSYIWJPJVZLBB-UHFFFAOYSA-N
XLogP3.30
TPSA88.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[5-(diethylamino)pentan-2-ylamino]-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-[5-(diethylamino)pentan-2-ylamino]-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile (CID 135434929) is 2-[5-(diethylamino)pentan-2-ylamino]-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[5-(diethylamino)pentan-2-ylamino]-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[5-(diethylamino)pentan-2-ylamino]-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile is CCN(CC)CCCC(C)Nc1nc(-c2ccc(N(C)C)cc2)c(C#N)c(=O)[nH]1.
What is the InChIKey of 2-[5-(diethylamino)pentan-2-ylamino]-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is ZXSYIWJPJVZLBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O/c1-6-28(7-2)14-8-9-16(3)24-22-25-20(19(15-23)21(29)26-22)17-10-12-18(13-11-17)27(4)5/h10-13,16H,6-9,14H2,1-5H3,(H2,24,25,26,29).
What are the key properties of 2-[5-(diethylamino)pentan-2-ylamino]-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile?
2-[5-(diethylamino)pentan-2-ylamino]-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 396.54 g/mol, XLogP of 3.30, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(diethylamino)pentan-2-ylamino]-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135434929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).