2-amino-5-nitroso-4-(3-phenoxypropylamino)-1H-pyrimidin-6-one

C13H15N5O3 — CID 135987601

IUPAC2-amino-5-nitroso-4-(3-phenoxypropylamino)-1H-pyrimidin-6-one
SMILESNc1nc(NCCCOc2ccccc2)c(N=O)c(=O)[nH]1
InChIInChI=1S/C13H15N5O3/c14-13-16-11(10(18-20)12(19)17-13)15-7-4-8-21-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H4,14,15,16,17,19)
InChIKeyNEHYZZBOVFPKPX-UHFFFAOYSA-N
MW289.29 g/mol
LogP1.63
Rot. Bonds7

About 2-amino-5-nitroso-4-(3-phenoxypropylamino)-1H-pyrimidin-6-one

2-amino-5-nitroso-4-(3-phenoxypropylamino)-1H-pyrimidin-6-one (PubChem CID 135987601) has the molecular formula C13H15N5O3 and a molecular weight of 289.29 g/mol. Its IUPAC name is 2-amino-5-nitroso-4-(3-phenoxypropylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-amino-5-nitroso-4-(3-phenoxypropylamino)-1H-pyrimidin-6-one
PubChem CID135987601
Molecular FormulaC13H15N5O3
Molecular Weight289.29 g/mol
Exact Mass289.12
IUPAC Name2-amino-5-nitroso-4-(3-phenoxypropylamino)-1H-pyrimidin-6-one
SMILESNc1nc(NCCCOc2ccccc2)c(N=O)c(=O)[nH]1
InChIInChI=1S/C13H15N5O3/c14-13-16-11(10(18-20)12(19)17-13)15-7-4-8-21-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H4,14,15,16,17,19)
InChIKeyNEHYZZBOVFPKPX-UHFFFAOYSA-N
XLogP1.63
TPSA122.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-nitroso-4-(3-phenoxypropylamino)-1H-pyrimidin-6-one?
The IUPAC name of 2-amino-5-nitroso-4-(3-phenoxypropylamino)-1H-pyrimidin-6-one (CID 135987601) is 2-amino-5-nitroso-4-(3-phenoxypropylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-amino-5-nitroso-4-(3-phenoxypropylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 2-amino-5-nitroso-4-(3-phenoxypropylamino)-1H-pyrimidin-6-one is Nc1nc(NCCCOc2ccccc2)c(N=O)c(=O)[nH]1.
What is the InChIKey of 2-amino-5-nitroso-4-(3-phenoxypropylamino)-1H-pyrimidin-6-one?
The InChIKey is NEHYZZBOVFPKPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O3/c14-13-16-11(10(18-20)12(19)17-13)15-7-4-8-21-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H4,14,15,16,17,19).
What are the key properties of 2-amino-5-nitroso-4-(3-phenoxypropylamino)-1H-pyrimidin-6-one?
2-amino-5-nitroso-4-(3-phenoxypropylamino)-1H-pyrimidin-6-one has a molecular weight of 289.29 g/mol, XLogP of 1.63, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-nitroso-4-(3-phenoxypropylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 135987601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).