2-amino-4-(2-oxopropylamino)-5-phenyldiazenyl-1H-pyrimidin-6-one;hydrochloride

C13H15ClN6O2 — CID 135534291

IUPAC2-amino-4-(2-oxopropylamino)-5-phenyldiazenyl-1H-pyrimidin-6-one;hydrochloride
SMILESCC(=O)CNc1nc(N)[nH]c(=O)c1/N=N/c1ccccc1.Cl
InChIInChI=1S/C13H14N6O2.ClH/c1-8(20)7-15-11-10(12(21)17-13(14)16-11)19-18-9-5-3-2-4-6-9;/h2-6H,7H2,1H3,(H4,14,15,16,17,21);1H/b19-18+;
InChIKeyYBXRTNOPVMBATN-LTRPLHCISA-N
MW322.76 g/mol
LogP2.19
Rot. Bonds5

About 2-amino-4-(2-oxopropylamino)-5-phenyldiazenyl-1H-pyrimidin-6-one;hydrochloride

2-amino-4-(2-oxopropylamino)-5-phenyldiazenyl-1H-pyrimidin-6-one;hydrochloride (PubChem CID 135534291) has the molecular formula C13H15ClN6O2 and a molecular weight of 322.76 g/mol. Its IUPAC name is 2-amino-4-(2-oxopropylamino)-5-phenyldiazenyl-1H-pyrimidin-6-one;hydrochloride.

Molecular Properties

Compound Name2-amino-4-(2-oxopropylamino)-5-phenyldiazenyl-1H-pyrimidin-6-one;hydrochloride
PubChem CID135534291
Molecular FormulaC13H15ClN6O2
Molecular Weight322.76 g/mol
Exact Mass322.09
IUPAC Name2-amino-4-(2-oxopropylamino)-5-phenyldiazenyl-1H-pyrimidin-6-one;hydrochloride
SMILESCC(=O)CNc1nc(N)[nH]c(=O)c1/N=N/c1ccccc1.Cl
InChIInChI=1S/C13H14N6O2.ClH/c1-8(20)7-15-11-10(12(21)17-13(14)16-11)19-18-9-5-3-2-4-6-9;/h2-6H,7H2,1H3,(H4,14,15,16,17,21);1H/b19-18+;
InChIKeyYBXRTNOPVMBATN-LTRPLHCISA-N
XLogP2.19
TPSA125.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.76
LogP ≤ 52.19
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-oxopropylamino)-5-phenyldiazenyl-1H-pyrimidin-6-one;hydrochloride?
The IUPAC name of 2-amino-4-(2-oxopropylamino)-5-phenyldiazenyl-1H-pyrimidin-6-one;hydrochloride (CID 135534291) is 2-amino-4-(2-oxopropylamino)-5-phenyldiazenyl-1H-pyrimidin-6-one;hydrochloride.
What is the SMILES notation for 2-amino-4-(2-oxopropylamino)-5-phenyldiazenyl-1H-pyrimidin-6-one;hydrochloride?
The canonical SMILES for 2-amino-4-(2-oxopropylamino)-5-phenyldiazenyl-1H-pyrimidin-6-one;hydrochloride is CC(=O)CNc1nc(N)[nH]c(=O)c1/N=N/c1ccccc1.Cl.
What is the InChIKey of 2-amino-4-(2-oxopropylamino)-5-phenyldiazenyl-1H-pyrimidin-6-one;hydrochloride?
The InChIKey is YBXRTNOPVMBATN-LTRPLHCISA-N. The full InChI is InChI=1S/C13H14N6O2.ClH/c1-8(20)7-15-11-10(12(21)17-13(14)16-11)19-18-9-5-3-2-4-6-9;/h2-6H,7H2,1H3,(H4,14,15,16,17,21);1H/b19-18+;.
What are the key properties of 2-amino-4-(2-oxopropylamino)-5-phenyldiazenyl-1H-pyrimidin-6-one;hydrochloride?
2-amino-4-(2-oxopropylamino)-5-phenyldiazenyl-1H-pyrimidin-6-one;hydrochloride has a molecular weight of 322.76 g/mol, XLogP of 2.19, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(2-oxopropylamino)-5-phenyldiazenyl-1H-pyrimidin-6-one;hydrochloride is sourced from PubChem (CID 135534291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).