2-ethylbutyl 6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate

C18H24N2O3 — CID 3091107

IUPAC2-ethylbutyl 6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCC(CC)COC(=O)C1=C(C)NC(=O)NC1c1ccccc1
InChIInChI=1S/C18H24N2O3/c1-4-13(5-2)11-23-17(21)15-12(3)19-18(22)20-16(15)14-9-7-6-8-10-14/h6-10,13,16H,4-5,11H2,1-3H3,(H2,19,20,22)
InChIKeyXKSSAJDZUIRIGX-UHFFFAOYSA-N
MW316.40 g/mol
LogP3.29
Rot. Bonds6

About 2-ethylbutyl 6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate

2-ethylbutyl 6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 3091107) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is 2-ethylbutyl 6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-ethylbutyl 6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID3091107
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Name2-ethylbutyl 6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCC(CC)COC(=O)C1=C(C)NC(=O)NC1c1ccccc1
InChIInChI=1S/C18H24N2O3/c1-4-13(5-2)11-23-17(21)15-12(3)19-18(22)20-16(15)14-9-7-6-8-10-14/h6-10,13,16H,4-5,11H2,1-3H3,(H2,19,20,22)
InChIKeyXKSSAJDZUIRIGX-UHFFFAOYSA-N
XLogP3.29
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethylbutyl 6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of 2-ethylbutyl 6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 3091107) is 2-ethylbutyl 6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for 2-ethylbutyl 6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for 2-ethylbutyl 6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCC(CC)COC(=O)C1=C(C)NC(=O)NC1c1ccccc1.
What is the InChIKey of 2-ethylbutyl 6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is XKSSAJDZUIRIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-4-13(5-2)11-23-17(21)15-12(3)19-18(22)20-16(15)14-9-7-6-8-10-14/h6-10,13,16H,4-5,11H2,1-3H3,(H2,19,20,22).
What are the key properties of 2-ethylbutyl 6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
2-ethylbutyl 6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 316.40 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylbutyl 6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 3091107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).