5-nitroso-6-(3-phenylpropylamino)-1H-pyrimidine-2,4-dione

C13H14N4O3 — CID 146025763

IUPAC5-nitroso-6-(3-phenylpropylamino)-1H-pyrimidine-2,4-dione
SMILESO=Nc1c(NCCCc2ccccc2)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C13H14N4O3/c18-12-10(17-20)11(15-13(19)16-12)14-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H3,14,15,16,18,19)
InChIKeyRYAJWJJBCKWOFW-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.51
Rot. Bonds6

About 5-nitroso-6-(3-phenylpropylamino)-1H-pyrimidine-2,4-dione

5-nitroso-6-(3-phenylpropylamino)-1H-pyrimidine-2,4-dione (PubChem CID 146025763) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is 5-nitroso-6-(3-phenylpropylamino)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-nitroso-6-(3-phenylpropylamino)-1H-pyrimidine-2,4-dione
PubChem CID146025763
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Name5-nitroso-6-(3-phenylpropylamino)-1H-pyrimidine-2,4-dione
SMILESO=Nc1c(NCCCc2ccccc2)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C13H14N4O3/c18-12-10(17-20)11(15-13(19)16-12)14-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H3,14,15,16,18,19)
InChIKeyRYAJWJJBCKWOFW-UHFFFAOYSA-N
XLogP1.51
TPSA107.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 5-nitroso-6-(3-phenylpropylamino)-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-nitroso-6-(3-phenylpropylamino)-1H-pyrimidine-2,4-dione (CID 146025763) is 5-nitroso-6-(3-phenylpropylamino)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-nitroso-6-(3-phenylpropylamino)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-nitroso-6-(3-phenylpropylamino)-1H-pyrimidine-2,4-dione is O=Nc1c(NCCCc2ccccc2)[nH]c(=O)[nH]c1=O.
What is the InChIKey of 5-nitroso-6-(3-phenylpropylamino)-1H-pyrimidine-2,4-dione?
The InChIKey is RYAJWJJBCKWOFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c18-12-10(17-20)11(15-13(19)16-12)14-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H3,14,15,16,18,19).
What are the key properties of 5-nitroso-6-(3-phenylpropylamino)-1H-pyrimidine-2,4-dione?
5-nitroso-6-(3-phenylpropylamino)-1H-pyrimidine-2,4-dione has a molecular weight of 274.28 g/mol, XLogP of 1.51, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitroso-6-(3-phenylpropylamino)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 146025763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).