methyl 6-butyl-2-oxo-1H-pyrimidine-4-carboxylate

C10H14N2O3 — CID 19791912

IUPACmethyl 6-butyl-2-oxo-1H-pyrimidine-4-carboxylate
SMILESCCCCc1cc(C(=O)OC)nc(=O)[nH]1
InChIInChI=1S/C10H14N2O3/c1-3-4-5-7-6-8(9(13)15-2)12-10(14)11-7/h6H,3-5H2,1-2H3,(H,11,12,14)
InChIKeyNGTCUNGORGLKJL-UHFFFAOYSA-N
MW210.23 g/mol
LogP0.90
Rot. Bonds4

About methyl 6-butyl-2-oxo-1H-pyrimidine-4-carboxylate

methyl 6-butyl-2-oxo-1H-pyrimidine-4-carboxylate (PubChem CID 19791912) has the molecular formula C10H14N2O3 and a molecular weight of 210.23 g/mol. Its IUPAC name is methyl 6-butyl-2-oxo-1H-pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-butyl-2-oxo-1H-pyrimidine-4-carboxylate
PubChem CID19791912
Molecular FormulaC10H14N2O3
Molecular Weight210.23 g/mol
Exact Mass210.10
IUPAC Namemethyl 6-butyl-2-oxo-1H-pyrimidine-4-carboxylate
SMILESCCCCc1cc(C(=O)OC)nc(=O)[nH]1
InChIInChI=1S/C10H14N2O3/c1-3-4-5-7-6-8(9(13)15-2)12-10(14)11-7/h6H,3-5H2,1-2H3,(H,11,12,14)
InChIKeyNGTCUNGORGLKJL-UHFFFAOYSA-N
XLogP0.90
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 6-butyl-2-oxo-1H-pyrimidine-4-carboxylate?
The IUPAC name of methyl 6-butyl-2-oxo-1H-pyrimidine-4-carboxylate (CID 19791912) is methyl 6-butyl-2-oxo-1H-pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 6-butyl-2-oxo-1H-pyrimidine-4-carboxylate?
The canonical SMILES for methyl 6-butyl-2-oxo-1H-pyrimidine-4-carboxylate is CCCCc1cc(C(=O)OC)nc(=O)[nH]1.
What is the InChIKey of methyl 6-butyl-2-oxo-1H-pyrimidine-4-carboxylate?
The InChIKey is NGTCUNGORGLKJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3/c1-3-4-5-7-6-8(9(13)15-2)12-10(14)11-7/h6H,3-5H2,1-2H3,(H,11,12,14).
What are the key properties of methyl 6-butyl-2-oxo-1H-pyrimidine-4-carboxylate?
methyl 6-butyl-2-oxo-1H-pyrimidine-4-carboxylate has a molecular weight of 210.23 g/mol, XLogP of 0.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-butyl-2-oxo-1H-pyrimidine-4-carboxylate is sourced from PubChem (CID 19791912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).