2-amino-5-nitroso-4-(7-phenylheptylamino)-1H-pyrimidin-6-one

C17H23N5O2 — CID 135987596

IUPAC2-amino-5-nitroso-4-(7-phenylheptylamino)-1H-pyrimidin-6-one
SMILESNc1nc(NCCCCCCCc2ccccc2)c(N=O)c(=O)[nH]1
InChIInChI=1S/C17H23N5O2/c18-17-20-15(14(22-24)16(23)21-17)19-12-8-3-1-2-5-9-13-10-6-4-7-11-13/h4,6-7,10-11H,1-3,5,8-9,12H2,(H4,18,19,20,21,23)
InChIKeyXIXMLKWLUSODGK-UHFFFAOYSA-N
MW329.40 g/mol
LogP3.36
Rot. Bonds10

About 2-amino-5-nitroso-4-(7-phenylheptylamino)-1H-pyrimidin-6-one

2-amino-5-nitroso-4-(7-phenylheptylamino)-1H-pyrimidin-6-one (PubChem CID 135987596) has the molecular formula C17H23N5O2 and a molecular weight of 329.40 g/mol. Its IUPAC name is 2-amino-5-nitroso-4-(7-phenylheptylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-amino-5-nitroso-4-(7-phenylheptylamino)-1H-pyrimidin-6-one
PubChem CID135987596
Molecular FormulaC17H23N5O2
Molecular Weight329.40 g/mol
Exact Mass329.19
IUPAC Name2-amino-5-nitroso-4-(7-phenylheptylamino)-1H-pyrimidin-6-one
SMILESNc1nc(NCCCCCCCc2ccccc2)c(N=O)c(=O)[nH]1
InChIInChI=1S/C17H23N5O2/c18-17-20-15(14(22-24)16(23)21-17)19-12-8-3-1-2-5-9-13-10-6-4-7-11-13/h4,6-7,10-11H,1-3,5,8-9,12H2,(H4,18,19,20,21,23)
InChIKeyXIXMLKWLUSODGK-UHFFFAOYSA-N
XLogP3.36
TPSA113.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(7-phenylheptylamino)-1H-pyrimidin-6-one?
The IUPAC name of 2-amino-5-nitroso-4-(7-phenylheptylamino)-1H-pyrimidin-6-one (CID 135987596) is 2-amino-5-nitroso-4-(7-phenylheptylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-amino-5-nitroso-4-(7-phenylheptylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 2-amino-5-nitroso-4-(7-phenylheptylamino)-1H-pyrimidin-6-one is Nc1nc(NCCCCCCCc2ccccc2)c(N=O)c(=O)[nH]1.
What is the InChIKey of 2-amino-5-nitroso-4-(7-phenylheptylamino)-1H-pyrimidin-6-one?
The InChIKey is XIXMLKWLUSODGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2/c18-17-20-15(14(22-24)16(23)21-17)19-12-8-3-1-2-5-9-13-10-6-4-7-11-13/h4,6-7,10-11H,1-3,5,8-9,12H2,(H4,18,19,20,21,23).
What are the key properties of 2-amino-5-nitroso-4-(7-phenylheptylamino)-1H-pyrimidin-6-one?
2-amino-5-nitroso-4-(7-phenylheptylamino)-1H-pyrimidin-6-one has a molecular weight of 329.40 g/mol, XLogP of 3.36, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-nitroso-4-(7-phenylheptylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 135987596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).