ethyl 2-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxylate

C12H18N2O3 — CID 135474210

IUPACethyl 2-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxylate
SMILESCCCCc1nc(C)c(C(=O)OCC)c(=O)[nH]1
InChIInChI=1S/C12H18N2O3/c1-4-6-7-9-13-8(3)10(11(15)14-9)12(16)17-5-2/h4-7H2,1-3H3,(H,13,14,15)
InChIKeySPGOSMAWYIVVDA-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.60
Rot. Bonds5

About ethyl 2-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxylate

ethyl 2-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxylate (PubChem CID 135474210) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is ethyl 2-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxylate
PubChem CID135474210
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Nameethyl 2-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxylate
SMILESCCCCc1nc(C)c(C(=O)OCC)c(=O)[nH]1
InChIInChI=1S/C12H18N2O3/c1-4-6-7-9-13-8(3)10(11(15)14-9)12(16)17-5-2/h4-7H2,1-3H3,(H,13,14,15)
InChIKeySPGOSMAWYIVVDA-UHFFFAOYSA-N
XLogP1.60
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxylate (CID 135474210) is ethyl 2-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxylate is CCCCc1nc(C)c(C(=O)OCC)c(=O)[nH]1.
What is the InChIKey of ethyl 2-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxylate?
The InChIKey is SPGOSMAWYIVVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-4-6-7-9-13-8(3)10(11(15)14-9)12(16)17-5-2/h4-7H2,1-3H3,(H,13,14,15).
What are the key properties of ethyl 2-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxylate?
ethyl 2-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxylate has a molecular weight of 238.29 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 135474210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).