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

C14H17N5O2 — CID 135987597

IUPAC2-amino-5-nitroso-4-(4-phenylbutylamino)-1H-pyrimidin-6-one
SMILESNc1nc(NCCCCc2ccccc2)c(N=O)c(=O)[nH]1
InChIInChI=1S/C14H17N5O2/c15-14-17-12(11(19-21)13(20)18-14)16-9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H4,15,16,17,18,20)
InChIKeyYDCSNIBCQJCIGR-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.18
Rot. Bonds7

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

2-amino-5-nitroso-4-(4-phenylbutylamino)-1H-pyrimidin-6-one (PubChem CID 135987597) has the molecular formula C14H17N5O2 and a molecular weight of 287.32 g/mol. Its IUPAC name is 2-amino-5-nitroso-4-(4-phenylbutylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-amino-5-nitroso-4-(4-phenylbutylamino)-1H-pyrimidin-6-one
PubChem CID135987597
Molecular FormulaC14H17N5O2
Molecular Weight287.32 g/mol
Exact Mass287.14
IUPAC Name2-amino-5-nitroso-4-(4-phenylbutylamino)-1H-pyrimidin-6-one
SMILESNc1nc(NCCCCc2ccccc2)c(N=O)c(=O)[nH]1
InChIInChI=1S/C14H17N5O2/c15-14-17-12(11(19-21)13(20)18-14)16-9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H4,15,16,17,18,20)
InChIKeyYDCSNIBCQJCIGR-UHFFFAOYSA-N
XLogP2.18
TPSA113.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.18
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-(4-phenylbutylamino)-1H-pyrimidin-6-one?
The IUPAC name of 2-amino-5-nitroso-4-(4-phenylbutylamino)-1H-pyrimidin-6-one (CID 135987597) is 2-amino-5-nitroso-4-(4-phenylbutylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-amino-5-nitroso-4-(4-phenylbutylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 2-amino-5-nitroso-4-(4-phenylbutylamino)-1H-pyrimidin-6-one is Nc1nc(NCCCCc2ccccc2)c(N=O)c(=O)[nH]1.
What is the InChIKey of 2-amino-5-nitroso-4-(4-phenylbutylamino)-1H-pyrimidin-6-one?
The InChIKey is YDCSNIBCQJCIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O2/c15-14-17-12(11(19-21)13(20)18-14)16-9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H4,15,16,17,18,20).
What are the key properties of 2-amino-5-nitroso-4-(4-phenylbutylamino)-1H-pyrimidin-6-one?
2-amino-5-nitroso-4-(4-phenylbutylamino)-1H-pyrimidin-6-one has a molecular weight of 287.32 g/mol, XLogP of 2.18, 7 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-(4-phenylbutylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 135987597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).