2-[2-[(4-methoxyphenyl)methyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid

C15H16N2O4 — CID 135746685

IUPAC2-[2-[(4-methoxyphenyl)methyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid
SMILESCOc1ccc(Cc2nc(C)c(CC(=O)O)c(=O)[nH]2)cc1
InChIInChI=1S/C15H16N2O4/c1-9-12(8-14(18)19)15(20)17-13(16-9)7-10-3-5-11(21-2)6-4-10/h3-6H,7-8H2,1-2H3,(H,18,19)(H,16,17,20)
InChIKeyIFCSEEAOHKJMQS-UHFFFAOYSA-N
MW288.30 g/mol
LogP1.30
Rot. Bonds5

About 2-[2-[(4-methoxyphenyl)methyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid

2-[2-[(4-methoxyphenyl)methyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid (PubChem CID 135746685) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is 2-[2-[(4-methoxyphenyl)methyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(4-methoxyphenyl)methyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid
PubChem CID135746685
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Name2-[2-[(4-methoxyphenyl)methyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid
SMILESCOc1ccc(Cc2nc(C)c(CC(=O)O)c(=O)[nH]2)cc1
InChIInChI=1S/C15H16N2O4/c1-9-12(8-14(18)19)15(20)17-13(16-9)7-10-3-5-11(21-2)6-4-10/h3-6H,7-8H2,1-2H3,(H,18,19)(H,16,17,20)
InChIKeyIFCSEEAOHKJMQS-UHFFFAOYSA-N
XLogP1.30
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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
Cambridge id 7203477
CID 135403314
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
5-Pyrimidineacetic acid, 4-hydroxy-6-methyl-2-(p-methoxybenzyl)-, ethyl ester
CID 135746689
5-Pyrimidineacetic acid, 2-(p-ethoxybenzyl)-4-hydroxy-6-methyl-, ethyl ester
CID 135746690
5-Pyrimidineacetic acid, 4-hydroxy-6-methyl-2-(p-propoxybenzyl)-, ethyl ester
CID 135746691

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-methoxyphenyl)methyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[2-[(4-methoxyphenyl)methyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid (CID 135746685) is 2-[2-[(4-methoxyphenyl)methyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[(4-methoxyphenyl)methyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[2-[(4-methoxyphenyl)methyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid is COc1ccc(Cc2nc(C)c(CC(=O)O)c(=O)[nH]2)cc1.
What is the InChIKey of 2-[2-[(4-methoxyphenyl)methyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid?
The InChIKey is IFCSEEAOHKJMQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4/c1-9-12(8-14(18)19)15(20)17-13(16-9)7-10-3-5-11(21-2)6-4-10/h3-6H,7-8H2,1-2H3,(H,18,19)(H,16,17,20).
What are the key properties of 2-[2-[(4-methoxyphenyl)methyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid?
2-[2-[(4-methoxyphenyl)methyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid has a molecular weight of 288.30 g/mol, XLogP of 1.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-methoxyphenyl)methyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid is sourced from PubChem (CID 135746685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).