ethyl 5-cyano-6-methyl-2-oxo-4-propan-2-yl-4,5-dihydropyrimidine-3-carboxylate

C12H17N3O3 — CID 91148688

IUPACethyl 5-cyano-6-methyl-2-oxo-4-propan-2-yl-4,5-dihydropyrimidine-3-carboxylate
SMILESCCOC(=O)N1C(=O)N=C(C)C(C#N)C1C(C)C
InChIInChI=1S/C12H17N3O3/c1-5-18-12(17)15-10(7(2)3)9(6-13)8(4)14-11(15)16/h7,9-10H,5H2,1-4H3
InChIKeyBMLSGTKVPJLDOL-UHFFFAOYSA-N
MW251.29 g/mol
LogP2.20
Rot. Bonds2

About ethyl 5-cyano-6-methyl-2-oxo-4-propan-2-yl-4,5-dihydropyrimidine-3-carboxylate

ethyl 5-cyano-6-methyl-2-oxo-4-propan-2-yl-4,5-dihydropyrimidine-3-carboxylate (PubChem CID 91148688) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is ethyl 5-cyano-6-methyl-2-oxo-4-propan-2-yl-4,5-dihydropyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-6-methyl-2-oxo-4-propan-2-yl-4,5-dihydropyrimidine-3-carboxylate
PubChem CID91148688
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Nameethyl 5-cyano-6-methyl-2-oxo-4-propan-2-yl-4,5-dihydropyrimidine-3-carboxylate
SMILESCCOC(=O)N1C(=O)N=C(C)C(C#N)C1C(C)C
InChIInChI=1S/C12H17N3O3/c1-5-18-12(17)15-10(7(2)3)9(6-13)8(4)14-11(15)16/h7,9-10H,5H2,1-4H3
InChIKeyBMLSGTKVPJLDOL-UHFFFAOYSA-N
XLogP2.20
TPSA82.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-6-methyl-2-oxo-4-propan-2-yl-4,5-dihydropyrimidine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-6-methyl-2-oxo-4-propan-2-yl-4,5-dihydropyrimidine-3-carboxylate (CID 91148688) is ethyl 5-cyano-6-methyl-2-oxo-4-propan-2-yl-4,5-dihydropyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-6-methyl-2-oxo-4-propan-2-yl-4,5-dihydropyrimidine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-6-methyl-2-oxo-4-propan-2-yl-4,5-dihydropyrimidine-3-carboxylate is CCOC(=O)N1C(=O)N=C(C)C(C#N)C1C(C)C.
What is the InChIKey of ethyl 5-cyano-6-methyl-2-oxo-4-propan-2-yl-4,5-dihydropyrimidine-3-carboxylate?
The InChIKey is BMLSGTKVPJLDOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-5-18-12(17)15-10(7(2)3)9(6-13)8(4)14-11(15)16/h7,9-10H,5H2,1-4H3.
What are the key properties of ethyl 5-cyano-6-methyl-2-oxo-4-propan-2-yl-4,5-dihydropyrimidine-3-carboxylate?
ethyl 5-cyano-6-methyl-2-oxo-4-propan-2-yl-4,5-dihydropyrimidine-3-carboxylate has a molecular weight of 251.29 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-6-methyl-2-oxo-4-propan-2-yl-4,5-dihydropyrimidine-3-carboxylate is sourced from PubChem (CID 91148688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).