N-[5-[(1-butyl-2-oxo-4-pyridinyl)methyl]-6-oxo-1H-pyrimidin-2-yl]nitramide

C14H17N5O4 — CID 18470132

IUPACN-[5-[(1-butyl-2-oxo-4-pyridinyl)methyl]-6-oxo-1H-pyrimidin-2-yl]nitramide
SMILESCCCCn1ccc(Cc2cnc(N[N+](=O)[O-])[nH]c2=O)cc1=O
InChIInChI=1S/C14H17N5O4/c1-2-3-5-18-6-4-10(8-12(18)20)7-11-9-15-14(16-13(11)21)17-19(22)23/h4,6,8-9H,2-3,5,7H2,1H3,(H2,15,16,17,21)
InChIKeyIJLXJSYYINXUOI-UHFFFAOYSA-N
MW319.32 g/mol
LogP0.93
Rot. Bonds7

About N-[5-[(1-butyl-2-oxo-4-pyridinyl)methyl]-6-oxo-1H-pyrimidin-2-yl]nitramide

N-[5-[(1-butyl-2-oxo-4-pyridinyl)methyl]-6-oxo-1H-pyrimidin-2-yl]nitramide (PubChem CID 18470132) has the molecular formula C14H17N5O4 and a molecular weight of 319.32 g/mol. Its IUPAC name is N-[5-[(1-butyl-2-oxo-4-pyridinyl)methyl]-6-oxo-1H-pyrimidin-2-yl]nitramide.

Molecular Properties

Compound NameN-[5-[(1-butyl-2-oxo-4-pyridinyl)methyl]-6-oxo-1H-pyrimidin-2-yl]nitramide
PubChem CID18470132
Molecular FormulaC14H17N5O4
Molecular Weight319.32 g/mol
Exact Mass319.13
IUPAC NameN-[5-[(1-butyl-2-oxo-4-pyridinyl)methyl]-6-oxo-1H-pyrimidin-2-yl]nitramide
SMILESCCCCn1ccc(Cc2cnc(N[N+](=O)[O-])[nH]c2=O)cc1=O
InChIInChI=1S/C14H17N5O4/c1-2-3-5-18-6-4-10(8-12(18)20)7-11-9-15-14(16-13(11)21)17-19(22)23/h4,6,8-9H,2-3,5,7H2,1H3,(H2,15,16,17,21)
InChIKeyIJLXJSYYINXUOI-UHFFFAOYSA-N
XLogP0.93
TPSA122.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(1-butyl-2-oxo-4-pyridinyl)methyl]-6-oxo-1H-pyrimidin-2-yl]nitramide?
The IUPAC name of N-[5-[(1-butyl-2-oxo-4-pyridinyl)methyl]-6-oxo-1H-pyrimidin-2-yl]nitramide (CID 18470132) is N-[5-[(1-butyl-2-oxo-4-pyridinyl)methyl]-6-oxo-1H-pyrimidin-2-yl]nitramide.
What is the SMILES notation for N-[5-[(1-butyl-2-oxo-4-pyridinyl)methyl]-6-oxo-1H-pyrimidin-2-yl]nitramide?
The canonical SMILES for N-[5-[(1-butyl-2-oxo-4-pyridinyl)methyl]-6-oxo-1H-pyrimidin-2-yl]nitramide is CCCCn1ccc(Cc2cnc(N[N+](=O)[O-])[nH]c2=O)cc1=O.
What is the InChIKey of N-[5-[(1-butyl-2-oxo-4-pyridinyl)methyl]-6-oxo-1H-pyrimidin-2-yl]nitramide?
The InChIKey is IJLXJSYYINXUOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O4/c1-2-3-5-18-6-4-10(8-12(18)20)7-11-9-15-14(16-13(11)21)17-19(22)23/h4,6,8-9H,2-3,5,7H2,1H3,(H2,15,16,17,21).
What are the key properties of N-[5-[(1-butyl-2-oxo-4-pyridinyl)methyl]-6-oxo-1H-pyrimidin-2-yl]nitramide?
N-[5-[(1-butyl-2-oxo-4-pyridinyl)methyl]-6-oxo-1H-pyrimidin-2-yl]nitramide has a molecular weight of 319.32 g/mol, XLogP of 0.93, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(1-butyl-2-oxo-4-pyridinyl)methyl]-6-oxo-1H-pyrimidin-2-yl]nitramide is sourced from PubChem (CID 18470132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).