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

C11H18N4O3 — CID 146025762

IUPAC6-(heptylamino)-5-nitroso-1H-pyrimidine-2,4-dione
SMILESCCCCCCCNc1[nH]c(=O)[nH]c(=O)c1N=O
InChIInChI=1S/C11H18N4O3/c1-2-3-4-5-6-7-12-9-8(15-18)10(16)14-11(17)13-9/h2-7H2,1H3,(H3,12,13,14,16,17)
InChIKeyQDUFQFALJUPTAL-UHFFFAOYSA-N
MW254.29 g/mol
LogP1.84
Rot. Bonds8

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

6-(heptylamino)-5-nitroso-1H-pyrimidine-2,4-dione (PubChem CID 146025762) has the molecular formula C11H18N4O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is 6-(heptylamino)-5-nitroso-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(heptylamino)-5-nitroso-1H-pyrimidine-2,4-dione
PubChem CID146025762
Molecular FormulaC11H18N4O3
Molecular Weight254.29 g/mol
Exact Mass254.14
IUPAC Name6-(heptylamino)-5-nitroso-1H-pyrimidine-2,4-dione
SMILESCCCCCCCNc1[nH]c(=O)[nH]c(=O)c1N=O
InChIInChI=1S/C11H18N4O3/c1-2-3-4-5-6-7-12-9-8(15-18)10(16)14-11(17)13-9/h2-7H2,1H3,(H3,12,13,14,16,17)
InChIKeyQDUFQFALJUPTAL-UHFFFAOYSA-N
XLogP1.84
TPSA107.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.84
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 6-(heptylamino)-5-nitroso-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-(heptylamino)-5-nitroso-1H-pyrimidine-2,4-dione (CID 146025762) is 6-(heptylamino)-5-nitroso-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-(heptylamino)-5-nitroso-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-(heptylamino)-5-nitroso-1H-pyrimidine-2,4-dione is CCCCCCCNc1[nH]c(=O)[nH]c(=O)c1N=O.
What is the InChIKey of 6-(heptylamino)-5-nitroso-1H-pyrimidine-2,4-dione?
The InChIKey is QDUFQFALJUPTAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3/c1-2-3-4-5-6-7-12-9-8(15-18)10(16)14-11(17)13-9/h2-7H2,1H3,(H3,12,13,14,16,17).
What are the key properties of 6-(heptylamino)-5-nitroso-1H-pyrimidine-2,4-dione?
6-(heptylamino)-5-nitroso-1H-pyrimidine-2,4-dione has a molecular weight of 254.29 g/mol, XLogP of 1.84, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(heptylamino)-5-nitroso-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 146025762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).