methyl 2-(2-cyclopropylethyl)-6-oxo-1H-pyrimidine-5-carboxylate

C11H14N2O3 — CID 165448410

IUPACmethyl 2-(2-cyclopropylethyl)-6-oxo-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(CCC2CC2)[nH]c1=O
InChIInChI=1S/C11H14N2O3/c1-16-11(15)8-6-12-9(13-10(8)14)5-4-7-2-3-7/h6-7H,2-5H2,1H3,(H,12,13,14)
InChIKeyITVNXKBTFHIPCM-UHFFFAOYSA-N
MW222.24 g/mol
LogP0.90
Rot. Bonds4

About methyl 2-(2-cyclopropylethyl)-6-oxo-1H-pyrimidine-5-carboxylate

methyl 2-(2-cyclopropylethyl)-6-oxo-1H-pyrimidine-5-carboxylate (PubChem CID 165448410) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is methyl 2-(2-cyclopropylethyl)-6-oxo-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-cyclopropylethyl)-6-oxo-1H-pyrimidine-5-carboxylate
PubChem CID165448410
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Namemethyl 2-(2-cyclopropylethyl)-6-oxo-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(CCC2CC2)[nH]c1=O
InChIInChI=1S/C11H14N2O3/c1-16-11(15)8-6-12-9(13-10(8)14)5-4-7-2-3-7/h6-7H,2-5H2,1H3,(H,12,13,14)
InChIKeyITVNXKBTFHIPCM-UHFFFAOYSA-N
XLogP0.90
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
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 2-(2-cyclopropylethyl)-6-oxo-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 2-(2-cyclopropylethyl)-6-oxo-1H-pyrimidine-5-carboxylate (CID 165448410) is methyl 2-(2-cyclopropylethyl)-6-oxo-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 2-(2-cyclopropylethyl)-6-oxo-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 2-(2-cyclopropylethyl)-6-oxo-1H-pyrimidine-5-carboxylate is COC(=O)c1cnc(CCC2CC2)[nH]c1=O.
What is the InChIKey of methyl 2-(2-cyclopropylethyl)-6-oxo-1H-pyrimidine-5-carboxylate?
The InChIKey is ITVNXKBTFHIPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3/c1-16-11(15)8-6-12-9(13-10(8)14)5-4-7-2-3-7/h6-7H,2-5H2,1H3,(H,12,13,14).
What are the key properties of methyl 2-(2-cyclopropylethyl)-6-oxo-1H-pyrimidine-5-carboxylate?
methyl 2-(2-cyclopropylethyl)-6-oxo-1H-pyrimidine-5-carboxylate has a molecular weight of 222.24 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 2-(2-cyclopropylethyl)-6-oxo-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 165448410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).