2-amino-4-[(2-oxo-4-phenylbutyl)amino]-5-phenyldiazenyl-1H-pyrimidin-6-one

C20H20N6O2 — CID 135692618

IUPAC2-amino-4-[(2-oxo-4-phenylbutyl)amino]-5-phenyldiazenyl-1H-pyrimidin-6-one
SMILESNc1nc(NCC(=O)CCc2ccccc2)c(/N=N/c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C20H20N6O2/c21-20-23-18(22-13-16(27)12-11-14-7-3-1-4-8-14)17(19(28)24-20)26-25-15-9-5-2-6-10-15/h1-10H,11-13H2,(H4,21,22,23,24,28)/b26-25+
InChIKeyZKDSDCJKKKRJMU-OCEACIFDSA-N
MW376.42 g/mol
LogP3.38
Rot. Bonds8

About 2-amino-4-[(2-oxo-4-phenylbutyl)amino]-5-phenyldiazenyl-1H-pyrimidin-6-one

2-amino-4-[(2-oxo-4-phenylbutyl)amino]-5-phenyldiazenyl-1H-pyrimidin-6-one (PubChem CID 135692618) has the molecular formula C20H20N6O2 and a molecular weight of 376.42 g/mol. Its IUPAC name is 2-amino-4-[(2-oxo-4-phenylbutyl)amino]-5-phenyldiazenyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-amino-4-[(2-oxo-4-phenylbutyl)amino]-5-phenyldiazenyl-1H-pyrimidin-6-one
PubChem CID135692618
Molecular FormulaC20H20N6O2
Molecular Weight376.42 g/mol
Exact Mass376.16
IUPAC Name2-amino-4-[(2-oxo-4-phenylbutyl)amino]-5-phenyldiazenyl-1H-pyrimidin-6-one
SMILESNc1nc(NCC(=O)CCc2ccccc2)c(/N=N/c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C20H20N6O2/c21-20-23-18(22-13-16(27)12-11-14-7-3-1-4-8-14)17(19(28)24-20)26-25-15-9-5-2-6-10-15/h1-10H,11-13H2,(H4,21,22,23,24,28)/b26-25+
InChIKeyZKDSDCJKKKRJMU-OCEACIFDSA-N
XLogP3.38
TPSA125.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(2-oxo-4-phenylbutyl)amino]-5-phenyldiazenyl-1H-pyrimidin-6-one?
The IUPAC name of 2-amino-4-[(2-oxo-4-phenylbutyl)amino]-5-phenyldiazenyl-1H-pyrimidin-6-one (CID 135692618) is 2-amino-4-[(2-oxo-4-phenylbutyl)amino]-5-phenyldiazenyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-amino-4-[(2-oxo-4-phenylbutyl)amino]-5-phenyldiazenyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-amino-4-[(2-oxo-4-phenylbutyl)amino]-5-phenyldiazenyl-1H-pyrimidin-6-one is Nc1nc(NCC(=O)CCc2ccccc2)c(/N=N/c2ccccc2)c(=O)[nH]1.
What is the InChIKey of 2-amino-4-[(2-oxo-4-phenylbutyl)amino]-5-phenyldiazenyl-1H-pyrimidin-6-one?
The InChIKey is ZKDSDCJKKKRJMU-OCEACIFDSA-N. The full InChI is InChI=1S/C20H20N6O2/c21-20-23-18(22-13-16(27)12-11-14-7-3-1-4-8-14)17(19(28)24-20)26-25-15-9-5-2-6-10-15/h1-10H,11-13H2,(H4,21,22,23,24,28)/b26-25+.
What are the key properties of 2-amino-4-[(2-oxo-4-phenylbutyl)amino]-5-phenyldiazenyl-1H-pyrimidin-6-one?
2-amino-4-[(2-oxo-4-phenylbutyl)amino]-5-phenyldiazenyl-1H-pyrimidin-6-one has a molecular weight of 376.42 g/mol, XLogP of 3.38, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[(2-oxo-4-phenylbutyl)amino]-5-phenyldiazenyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135692618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).