heptyl 2,4-dioxo-1H-pyrimidine-6-carboxylate

C12H18N2O4 — CID 14407296

IUPACheptyl 2,4-dioxo-1H-pyrimidine-6-carboxylate
SMILESCCCCCCCOC(=O)c1cc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C12H18N2O4/c1-2-3-4-5-6-7-18-11(16)9-8-10(15)14-12(17)13-9/h8H,2-7H2,1H3,(H2,13,14,15,17)
InChIKeyWVCUQQBOGNDUGB-UHFFFAOYSA-N
MW254.29 g/mol
LogP1.19
Rot. Bonds7

About heptyl 2,4-dioxo-1H-pyrimidine-6-carboxylate

heptyl 2,4-dioxo-1H-pyrimidine-6-carboxylate (PubChem CID 14407296) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is heptyl 2,4-dioxo-1H-pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameheptyl 2,4-dioxo-1H-pyrimidine-6-carboxylate
PubChem CID14407296
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Nameheptyl 2,4-dioxo-1H-pyrimidine-6-carboxylate
SMILESCCCCCCCOC(=O)c1cc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C12H18N2O4/c1-2-3-4-5-6-7-18-11(16)9-8-10(15)14-12(17)13-9/h8H,2-7H2,1H3,(H2,13,14,15,17)
InChIKeyWVCUQQBOGNDUGB-UHFFFAOYSA-N
XLogP1.19
TPSA92.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze heptyl 2,4-dioxo-1H-pyrimidine-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Orotic acid butyl ester
CID 73015
Hexyl 2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylate
CID 70521246
Ethyl orotate
CID 549450
Octyl 1,2,3,6-tetrahydro-2,6-dioxopyrimidine-4-carboxylate
CID 3086279
Hexyl 5-amino-2,6-dihydroxy-4-pyrimidinecarboxylate
CID 387520
(2-(((1,2,3,6-Tetrahydro-2,6-dioxo-4-pyrimidyl)carbonyl)oxy)ethyl)trimethylammonium
CID 86894
Hexadecyl 1,2,3,6-tetrahydro-2,6-dioxopyrimidine-4-carboxylate
CID 216233
Decyl 2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylate
CID 14407298
1,2,3,6-Tetrahydro-2,6-dioxo-4-pyrimidinecarboxylic acid propyl ester
CID 23273875
Pentyl 2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylate
CID 23274331
3-Methylbutyl 2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylate
CID 23274332
Dodecyl 1,2,3,6-tetrahydro-2,6-dioxopyrimidine-4-carboxylate
CID 3024315

Frequently Asked Questions

What is the IUPAC name of heptyl 2,4-dioxo-1H-pyrimidine-6-carboxylate?
The IUPAC name of heptyl 2,4-dioxo-1H-pyrimidine-6-carboxylate (CID 14407296) is heptyl 2,4-dioxo-1H-pyrimidine-6-carboxylate.
What is the SMILES notation for heptyl 2,4-dioxo-1H-pyrimidine-6-carboxylate?
The canonical SMILES for heptyl 2,4-dioxo-1H-pyrimidine-6-carboxylate is CCCCCCCOC(=O)c1cc(=O)[nH]c(=O)[nH]1.
What is the InChIKey of heptyl 2,4-dioxo-1H-pyrimidine-6-carboxylate?
The InChIKey is WVCUQQBOGNDUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-2-3-4-5-6-7-18-11(16)9-8-10(15)14-12(17)13-9/h8H,2-7H2,1H3,(H2,13,14,15,17).
What are the key properties of heptyl 2,4-dioxo-1H-pyrimidine-6-carboxylate?
heptyl 2,4-dioxo-1H-pyrimidine-6-carboxylate has a molecular weight of 254.29 g/mol, XLogP of 1.19, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 2,4-dioxo-1H-pyrimidine-6-carboxylate is sourced from PubChem (CID 14407296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).