N-hexyl-5-(hydroxymethyl)-2,4-dioxopyrimidine-1-carboxamide

C12H19N3O4 — CID 71654885

IUPACN-hexyl-5-(hydroxymethyl)-2,4-dioxopyrimidine-1-carboxamide
SMILESCCCCCCNC(=O)n1cc(CO)c(=O)[nH]c1=O
InChIInChI=1S/C12H19N3O4/c1-2-3-4-5-6-13-11(18)15-7-9(8-16)10(17)14-12(15)19/h7,16H,2-6,8H2,1H3,(H,13,18)(H,14,17,19)
InChIKeyIXSXFLYNLHCSFO-UHFFFAOYSA-N
MW269.30 g/mol
LogP0.17
Rot. Bonds6

About N-hexyl-5-(hydroxymethyl)-2,4-dioxopyrimidine-1-carboxamide

N-hexyl-5-(hydroxymethyl)-2,4-dioxopyrimidine-1-carboxamide (PubChem CID 71654885) has the molecular formula C12H19N3O4 and a molecular weight of 269.30 g/mol. Its IUPAC name is N-hexyl-5-(hydroxymethyl)-2,4-dioxopyrimidine-1-carboxamide.

Molecular Properties

Compound NameN-hexyl-5-(hydroxymethyl)-2,4-dioxopyrimidine-1-carboxamide
PubChem CID71654885
Molecular FormulaC12H19N3O4
Molecular Weight269.30 g/mol
Exact Mass269.14
IUPAC NameN-hexyl-5-(hydroxymethyl)-2,4-dioxopyrimidine-1-carboxamide
SMILESCCCCCCNC(=O)n1cc(CO)c(=O)[nH]c1=O
InChIInChI=1S/C12H19N3O4/c1-2-3-4-5-6-13-11(18)15-7-9(8-16)10(17)14-12(15)19/h7,16H,2-6,8H2,1H3,(H,13,18)(H,14,17,19)
InChIKeyIXSXFLYNLHCSFO-UHFFFAOYSA-N
XLogP0.17
TPSA104.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 50.17
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 N-hexyl-5-(hydroxymethyl)-2,4-dioxopyrimidine-1-carboxamide?
The IUPAC name of N-hexyl-5-(hydroxymethyl)-2,4-dioxopyrimidine-1-carboxamide (CID 71654885) is N-hexyl-5-(hydroxymethyl)-2,4-dioxopyrimidine-1-carboxamide.
What is the SMILES notation for N-hexyl-5-(hydroxymethyl)-2,4-dioxopyrimidine-1-carboxamide?
The canonical SMILES for N-hexyl-5-(hydroxymethyl)-2,4-dioxopyrimidine-1-carboxamide is CCCCCCNC(=O)n1cc(CO)c(=O)[nH]c1=O.
What is the InChIKey of N-hexyl-5-(hydroxymethyl)-2,4-dioxopyrimidine-1-carboxamide?
The InChIKey is IXSXFLYNLHCSFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4/c1-2-3-4-5-6-13-11(18)15-7-9(8-16)10(17)14-12(15)19/h7,16H,2-6,8H2,1H3,(H,13,18)(H,14,17,19).
What are the key properties of N-hexyl-5-(hydroxymethyl)-2,4-dioxopyrimidine-1-carboxamide?
N-hexyl-5-(hydroxymethyl)-2,4-dioxopyrimidine-1-carboxamide has a molecular weight of 269.30 g/mol, XLogP of 0.17, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexyl-5-(hydroxymethyl)-2,4-dioxopyrimidine-1-carboxamide is sourced from PubChem (CID 71654885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).