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

C18H22N2O4 — CID 135746688

IUPAC2-[2-[(4-butoxyphenyl)methyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid
SMILESCCCCOc1ccc(Cc2nc(C)c(CC(=O)O)c(=O)[nH]2)cc1
InChIInChI=1S/C18H22N2O4/c1-3-4-9-24-14-7-5-13(6-8-14)10-16-19-12(2)15(11-17(21)22)18(23)20-16/h5-8H,3-4,9-11H2,1-2H3,(H,21,22)(H,19,20,23)
InChIKeyZFAMBHXXHCBDIJ-UHFFFAOYSA-N
MW330.38 g/mol
LogP2.48
Rot. Bonds8

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

2-[2-[(4-butoxyphenyl)methyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid (PubChem CID 135746688) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is 2-[2-[(4-butoxyphenyl)methyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(4-butoxyphenyl)methyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid
PubChem CID135746688
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name2-[2-[(4-butoxyphenyl)methyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid
SMILESCCCCOc1ccc(Cc2nc(C)c(CC(=O)O)c(=O)[nH]2)cc1
InChIInChI=1S/C18H22N2O4/c1-3-4-9-24-14-7-5-13(6-8-14)10-16-19-12(2)15(11-17(21)22)18(23)20-16/h5-8H,3-4,9-11H2,1-2H3,(H,21,22)(H,19,20,23)
InChIKeyZFAMBHXXHCBDIJ-UHFFFAOYSA-N
XLogP2.48
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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-(4-Ethoxybenzyl)-6-methyl-5-(2-oxo-2-piperidin-1-ylethyl)pyrimidin-4-ol
CID 135420399
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, 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-butoxyphenyl)methyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[2-[(4-butoxyphenyl)methyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid (CID 135746688) is 2-[2-[(4-butoxyphenyl)methyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[(4-butoxyphenyl)methyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[2-[(4-butoxyphenyl)methyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid is CCCCOc1ccc(Cc2nc(C)c(CC(=O)O)c(=O)[nH]2)cc1.
What is the InChIKey of 2-[2-[(4-butoxyphenyl)methyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid?
The InChIKey is ZFAMBHXXHCBDIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-3-4-9-24-14-7-5-13(6-8-14)10-16-19-12(2)15(11-17(21)22)18(23)20-16/h5-8H,3-4,9-11H2,1-2H3,(H,21,22)(H,19,20,23).
What are the key properties of 2-[2-[(4-butoxyphenyl)methyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid?
2-[2-[(4-butoxyphenyl)methyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid has a molecular weight of 330.38 g/mol, XLogP of 2.48, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-butoxyphenyl)methyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid is sourced from PubChem (CID 135746688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).