ethyl 2-[2-[(4-ethoxyphenyl)methyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetate

C18H22N2O4 — CID 135746690

IUPACethyl 2-[2-[(4-ethoxyphenyl)methyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetate
SMILESCCOC(=O)Cc1c(C)nc(Cc2ccc(OCC)cc2)[nH]c1=O
InChIInChI=1S/C18H22N2O4/c1-4-23-14-8-6-13(7-9-14)10-16-19-12(3)15(18(22)20-16)11-17(21)24-5-2/h6-9H,4-5,10-11H2,1-3H3,(H,19,20,22)
InChIKeyHQPRXUPQXKFBAY-UHFFFAOYSA-N
MW330.38 g/mol
LogP2.17
Rot. Bonds7

About ethyl 2-[2-[(4-ethoxyphenyl)methyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetate

ethyl 2-[2-[(4-ethoxyphenyl)methyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetate (PubChem CID 135746690) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is ethyl 2-[2-[(4-ethoxyphenyl)methyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(4-ethoxyphenyl)methyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetate
PubChem CID135746690
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Nameethyl 2-[2-[(4-ethoxyphenyl)methyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetate
SMILESCCOC(=O)Cc1c(C)nc(Cc2ccc(OCC)cc2)[nH]c1=O
InChIInChI=1S/C18H22N2O4/c1-4-23-14-8-6-13(7-9-14)10-16-19-12(3)15(18(22)20-16)11-17(21)24-5-2/h6-9H,4-5,10-11H2,1-3H3,(H,19,20,22)
InChIKeyHQPRXUPQXKFBAY-UHFFFAOYSA-N
XLogP2.17
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-Pyrimidineacetic acid, 6-hydroxy-2-(4-isopropoxybenzyl)-4-methyl-
CID 135432452
5-Pyrimidineacetic acid, 4-hydroxy-2-(p-isopropoxybenzyl)-6-methyl-, ethyl ester
CID 135460619
2-(4-Isopropoxybenzyl)-6-methyl-4-pyrimidinol
CID 135449245
2-[2-(4-methoxyphenyl)-1-methylvinyl]-6-methyl-5-phenyl-4(3H)-pyrimidinone
CID 135437681
2-(4-Ethoxybenzyl)-6-methyl-5-(2-oxo-2-piperidin-1-ylethyl)pyrimidin-4-ol
CID 135420399
Ethyl [3-(4-methoxyphenyl)-2-methyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidin-5-yl]acetate
CID 2236750
2-(4-Ethoxybenzyl)-6-methyl-5-(2-morpholin-4-yl-2-oxoethyl)pyrimidin-4-ol
CID 135485417
Cambridge id 7203477
CID 135403314
5-Pyrimidineacetic acid, 6-hydroxy-2-(4-methoxybenzyl)-4-methyl-
CID 135746685
5-Pyrimidineacetic acid, 2-(4-ethoxybenzyl)-6-hydroxy-4-methyl-
CID 135746686
5-Pyrimidineacetic acid, 6-hydroxy-4-methyl-2-(4-propoxybenzyl)-
CID 135746687
5-Pyrimidineacetic acid, 2-(4-butoxybenzyl)-6-hydroxy-4-methyl-
CID 135746688

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(4-ethoxyphenyl)methyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetate?
The IUPAC name of ethyl 2-[2-[(4-ethoxyphenyl)methyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetate (CID 135746690) is ethyl 2-[2-[(4-ethoxyphenyl)methyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[(4-ethoxyphenyl)methyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetate?
The canonical SMILES for ethyl 2-[2-[(4-ethoxyphenyl)methyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetate is CCOC(=O)Cc1c(C)nc(Cc2ccc(OCC)cc2)[nH]c1=O.
What is the InChIKey of ethyl 2-[2-[(4-ethoxyphenyl)methyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetate?
The InChIKey is HQPRXUPQXKFBAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-4-23-14-8-6-13(7-9-14)10-16-19-12(3)15(18(22)20-16)11-17(21)24-5-2/h6-9H,4-5,10-11H2,1-3H3,(H,19,20,22).
What are the key properties of ethyl 2-[2-[(4-ethoxyphenyl)methyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetate?
ethyl 2-[2-[(4-ethoxyphenyl)methyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetate has a molecular weight of 330.38 g/mol, XLogP of 2.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(4-ethoxyphenyl)methyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetate is sourced from PubChem (CID 135746690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).