ethyl 4,6-dimethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate;ethyl 4,6-dimethyl-2-oxo-1H-pyrimidine-5-carboxylate

C18H26N4O6 — CID 161367316

IUPACethyl 4,6-dimethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate;ethyl 4,6-dimethyl-2-oxo-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=O)NC1C.CCOC(=O)c1c(C)nc(=O)[nH]c1C
InChIInChI=1S/C9H14N2O3.C9H12N2O3/c2*1-4-14-8(12)7-5(2)10-9(13)11-6(7)3/h5H,4H2,1-3H3,(H2,10,11,13);4H2,1-3H3,(H,10,11,13)
InChIKeyVPZFZYVBYPFPEK-UHFFFAOYSA-N
MW394.43 g/mol
LogP1.09
Rot. Bonds4

About ethyl 4,6-dimethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate;ethyl 4,6-dimethyl-2-oxo-1H-pyrimidine-5-carboxylate

ethyl 4,6-dimethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate;ethyl 4,6-dimethyl-2-oxo-1H-pyrimidine-5-carboxylate (PubChem CID 161367316) has the molecular formula C18H26N4O6 and a molecular weight of 394.43 g/mol. Its IUPAC name is ethyl 4,6-dimethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate;ethyl 4,6-dimethyl-2-oxo-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4,6-dimethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate;ethyl 4,6-dimethyl-2-oxo-1H-pyrimidine-5-carboxylate
PubChem CID161367316
Molecular FormulaC18H26N4O6
Molecular Weight394.43 g/mol
Exact Mass394.19
IUPAC Nameethyl 4,6-dimethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate;ethyl 4,6-dimethyl-2-oxo-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=O)NC1C.CCOC(=O)c1c(C)nc(=O)[nH]c1C
InChIInChI=1S/C9H14N2O3.C9H12N2O3/c2*1-4-14-8(12)7-5(2)10-9(13)11-6(7)3/h5H,4H2,1-3H3,(H2,10,11,13);4H2,1-3H3,(H,10,11,13)
InChIKeyVPZFZYVBYPFPEK-UHFFFAOYSA-N
XLogP1.09
TPSA139.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4,6-dimethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate;ethyl 4,6-dimethyl-2-oxo-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4,6-dimethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate;ethyl 4,6-dimethyl-2-oxo-1H-pyrimidine-5-carboxylate (CID 161367316) is ethyl 4,6-dimethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate;ethyl 4,6-dimethyl-2-oxo-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4,6-dimethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate;ethyl 4,6-dimethyl-2-oxo-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4,6-dimethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate;ethyl 4,6-dimethyl-2-oxo-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(C)NC(=O)NC1C.CCOC(=O)c1c(C)nc(=O)[nH]c1C.
What is the InChIKey of ethyl 4,6-dimethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate;ethyl 4,6-dimethyl-2-oxo-1H-pyrimidine-5-carboxylate?
The InChIKey is VPZFZYVBYPFPEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3.C9H12N2O3/c2*1-4-14-8(12)7-5(2)10-9(13)11-6(7)3/h5H,4H2,1-3H3,(H2,10,11,13);4H2,1-3H3,(H,10,11,13).
What are the key properties of ethyl 4,6-dimethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate;ethyl 4,6-dimethyl-2-oxo-1H-pyrimidine-5-carboxylate?
ethyl 4,6-dimethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate;ethyl 4,6-dimethyl-2-oxo-1H-pyrimidine-5-carboxylate has a molecular weight of 394.43 g/mol, XLogP of 1.09, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,6-dimethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate;ethyl 4,6-dimethyl-2-oxo-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 161367316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).