ethyl 4-(2,6-dimethyl-4-oxo-5-phenylpyrimidin-1-yl)butanoate

C18H22N2O3 — CID 2997544

IUPACethyl 4-(2,6-dimethyl-4-oxo-5-phenylpyrimidin-1-yl)butanoate
SMILESCCOC(=O)CCCn1c(C)nc(=O)c(-c2ccccc2)c1C
InChIInChI=1S/C18H22N2O3/c1-4-23-16(21)11-8-12-20-13(2)17(18(22)19-14(20)3)15-9-6-5-7-10-15/h5-7,9-10H,4,8,11-12H2,1-3H3
InChIKeyPWAANLGNWLQFAR-UHFFFAOYSA-N
MW314.39 g/mol
LogP2.87
Rot. Bonds6

About ethyl 4-(2,6-dimethyl-4-oxo-5-phenylpyrimidin-1-yl)butanoate

ethyl 4-(2,6-dimethyl-4-oxo-5-phenylpyrimidin-1-yl)butanoate (PubChem CID 2997544) has the molecular formula C18H22N2O3 and a molecular weight of 314.39 g/mol. Its IUPAC name is ethyl 4-(2,6-dimethyl-4-oxo-5-phenylpyrimidin-1-yl)butanoate.

Molecular Properties

Compound Nameethyl 4-(2,6-dimethyl-4-oxo-5-phenylpyrimidin-1-yl)butanoate
PubChem CID2997544
Molecular FormulaC18H22N2O3
Molecular Weight314.39 g/mol
Exact Mass314.16
IUPAC Nameethyl 4-(2,6-dimethyl-4-oxo-5-phenylpyrimidin-1-yl)butanoate
SMILESCCOC(=O)CCCn1c(C)nc(=O)c(-c2ccccc2)c1C
InChIInChI=1S/C18H22N2O3/c1-4-23-16(21)11-8-12-20-13(2)17(18(22)19-14(20)3)15-9-6-5-7-10-15/h5-7,9-10H,4,8,11-12H2,1-3H3
InChIKeyPWAANLGNWLQFAR-UHFFFAOYSA-N
XLogP2.87
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-hydroxypropyl)-2,6-dimethyl-5-phenylpyrimidin-4(1H)-one
CID 658356
6-(2,6-Dimethyl-4-oxo-5-phenylpyrimidin-1-yl)hexanoic acid
CID 1729841
2,3,6-trimethyl-5-phenylpyrimidin-4(3H)-one
CID 776568
Methyl 2-(2,6-dimethyl-4-oxo-5-phenylpyrimidin-1-yl)acetate
CID 751754
1-benzyl-2,6-dimethyl-5-phenyl-4(1H)-pyrimidinone
CID 781510
1-(2-Hydroxyethyl)-2,6-dimethyl-5-phenylpyrimidin-4-one
CID 792606
2,6-Dimethyl-1-(oxolan-2-ylmethyl)-5-phenylpyrimidin-4-one
CID 2929612
2,6-Dimethyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrimidin-4-one
CID 892504
2,6-dimethyl-5-phenyl-1-(2-piperidin-1-ylethyl)pyrimidin-4(1H)-one
CID 2303903
ethyl 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetate
CID 58788309
1-[2-(diethylamino)ethyl]-2,6-dimethyl-5-phenyl-4(1H)-pyrimidinone
CID 892434
1,2,6-Trimethyl-5-phenylpyrimidin-4-one
CID 760082

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,6-dimethyl-4-oxo-5-phenylpyrimidin-1-yl)butanoate?
The IUPAC name of ethyl 4-(2,6-dimethyl-4-oxo-5-phenylpyrimidin-1-yl)butanoate (CID 2997544) is ethyl 4-(2,6-dimethyl-4-oxo-5-phenylpyrimidin-1-yl)butanoate.
What is the SMILES notation for ethyl 4-(2,6-dimethyl-4-oxo-5-phenylpyrimidin-1-yl)butanoate?
The canonical SMILES for ethyl 4-(2,6-dimethyl-4-oxo-5-phenylpyrimidin-1-yl)butanoate is CCOC(=O)CCCn1c(C)nc(=O)c(-c2ccccc2)c1C.
What is the InChIKey of ethyl 4-(2,6-dimethyl-4-oxo-5-phenylpyrimidin-1-yl)butanoate?
The InChIKey is PWAANLGNWLQFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-4-23-16(21)11-8-12-20-13(2)17(18(22)19-14(20)3)15-9-6-5-7-10-15/h5-7,9-10H,4,8,11-12H2,1-3H3.
What are the key properties of ethyl 4-(2,6-dimethyl-4-oxo-5-phenylpyrimidin-1-yl)butanoate?
ethyl 4-(2,6-dimethyl-4-oxo-5-phenylpyrimidin-1-yl)butanoate has a molecular weight of 314.39 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,6-dimethyl-4-oxo-5-phenylpyrimidin-1-yl)butanoate is sourced from PubChem (CID 2997544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).