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

C21H29N5O — CID 135434883

IUPAC2-[5-(diethylamino)pentan-2-ylamino]-4-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCCN(CC)CCCC(C)Nc1nc(-c2ccc(C)cc2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C21H29N5O/c1-5-26(6-2)13-7-8-16(4)23-21-24-19(18(14-22)20(27)25-21)17-11-9-15(3)10-12-17/h9-12,16H,5-8,13H2,1-4H3,(H2,23,24,25,27)
InChIKeyKWWNLNRYSXGIME-UHFFFAOYSA-N
MW367.50 g/mol
LogP3.54
Rot. Bonds9

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

2-[5-(diethylamino)pentan-2-ylamino]-4-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 135434883) has the molecular formula C21H29N5O and a molecular weight of 367.50 g/mol. Its IUPAC name is 2-[5-(diethylamino)pentan-2-ylamino]-4-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[5-(diethylamino)pentan-2-ylamino]-4-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID135434883
Molecular FormulaC21H29N5O
Molecular Weight367.50 g/mol
Exact Mass367.24
IUPAC Name2-[5-(diethylamino)pentan-2-ylamino]-4-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCCN(CC)CCCC(C)Nc1nc(-c2ccc(C)cc2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C21H29N5O/c1-5-26(6-2)13-7-8-16(4)23-21-24-19(18(14-22)20(27)25-21)17-11-9-15(3)10-12-17/h9-12,16H,5-8,13H2,1-4H3,(H2,23,24,25,27)
InChIKeyKWWNLNRYSXGIME-UHFFFAOYSA-N
XLogP3.54
TPSA84.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 53.54
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-[5-(diethylamino)pentan-2-ylamino]-4-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-[5-(diethylamino)pentan-2-ylamino]-4-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile (CID 135434883) is 2-[5-(diethylamino)pentan-2-ylamino]-4-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[5-(diethylamino)pentan-2-ylamino]-4-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[5-(diethylamino)pentan-2-ylamino]-4-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile is CCN(CC)CCCC(C)Nc1nc(-c2ccc(C)cc2)c(C#N)c(=O)[nH]1.
What is the InChIKey of 2-[5-(diethylamino)pentan-2-ylamino]-4-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is KWWNLNRYSXGIME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O/c1-5-26(6-2)13-7-8-16(4)23-21-24-19(18(14-22)20(27)25-21)17-11-9-15(3)10-12-17/h9-12,16H,5-8,13H2,1-4H3,(H2,23,24,25,27).
What are the key properties of 2-[5-(diethylamino)pentan-2-ylamino]-4-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
2-[5-(diethylamino)pentan-2-ylamino]-4-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 367.50 g/mol, XLogP of 3.54, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(diethylamino)pentan-2-ylamino]-4-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135434883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).