N-heptyl-2,4-dioxopyrimidine-1-carboxamide

C12H19N3O3 — CID 71655116

IUPACN-heptyl-2,4-dioxopyrimidine-1-carboxamide
SMILESCCCCCCCNC(=O)n1ccc(=O)[nH]c1=O
InChIInChI=1S/C12H19N3O3/c1-2-3-4-5-6-8-13-11(17)15-9-7-10(16)14-12(15)18/h7,9H,2-6,8H2,1H3,(H,13,17)(H,14,16,18)
InChIKeyAKNCRBJIXCHIIB-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.06
Rot. Bonds6

About N-heptyl-2,4-dioxopyrimidine-1-carboxamide

N-heptyl-2,4-dioxopyrimidine-1-carboxamide (PubChem CID 71655116) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is N-heptyl-2,4-dioxopyrimidine-1-carboxamide.

Molecular Properties

Compound NameN-heptyl-2,4-dioxopyrimidine-1-carboxamide
PubChem CID71655116
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC NameN-heptyl-2,4-dioxopyrimidine-1-carboxamide
SMILESCCCCCCCNC(=O)n1ccc(=O)[nH]c1=O
InChIInChI=1S/C12H19N3O3/c1-2-3-4-5-6-8-13-11(17)15-9-7-10(16)14-12(15)18/h7,9H,2-6,8H2,1H3,(H,13,17)(H,14,16,18)
InChIKeyAKNCRBJIXCHIIB-UHFFFAOYSA-N
XLogP1.06
TPSA83.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 N-heptyl-2,4-dioxopyrimidine-1-carboxamide?
The IUPAC name of N-heptyl-2,4-dioxopyrimidine-1-carboxamide (CID 71655116) is N-heptyl-2,4-dioxopyrimidine-1-carboxamide.
What is the SMILES notation for N-heptyl-2,4-dioxopyrimidine-1-carboxamide?
The canonical SMILES for N-heptyl-2,4-dioxopyrimidine-1-carboxamide is CCCCCCCNC(=O)n1ccc(=O)[nH]c1=O.
What is the InChIKey of N-heptyl-2,4-dioxopyrimidine-1-carboxamide?
The InChIKey is AKNCRBJIXCHIIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-2-3-4-5-6-8-13-11(17)15-9-7-10(16)14-12(15)18/h7,9H,2-6,8H2,1H3,(H,13,17)(H,14,16,18).
What are the key properties of N-heptyl-2,4-dioxopyrimidine-1-carboxamide?
N-heptyl-2,4-dioxopyrimidine-1-carboxamide has a molecular weight of 253.30 g/mol, XLogP of 1.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-heptyl-2,4-dioxopyrimidine-1-carboxamide is sourced from PubChem (CID 71655116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).