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

C17H20N2O4 — CID 135432452

IUPAC2-[4-methyl-6-oxo-2-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrimidin-5-yl]acetic acid
SMILESCc1nc(Cc2ccc(OC(C)C)cc2)[nH]c(=O)c1CC(=O)O
InChIInChI=1S/C17H20N2O4/c1-10(2)23-13-6-4-12(5-7-13)8-15-18-11(3)14(9-16(20)21)17(22)19-15/h4-7,10H,8-9H2,1-3H3,(H,20,21)(H,18,19,22)
InChIKeyMNWQJOVYEDHBNE-UHFFFAOYSA-N
MW316.36 g/mol
LogP2.08
Rot. Bonds6

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

2-[4-methyl-6-oxo-2-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrimidin-5-yl]acetic acid (PubChem CID 135432452) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is 2-[4-methyl-6-oxo-2-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-methyl-6-oxo-2-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrimidin-5-yl]acetic acid
PubChem CID135432452
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name2-[4-methyl-6-oxo-2-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrimidin-5-yl]acetic acid
SMILESCc1nc(Cc2ccc(OC(C)C)cc2)[nH]c(=O)c1CC(=O)O
InChIInChI=1S/C17H20N2O4/c1-10(2)23-13-6-4-12(5-7-13)8-15-18-11(3)14(9-16(20)21)17(22)19-15/h4-7,10H,8-9H2,1-3H3,(H,20,21)(H,18,19,22)
InChIKeyMNWQJOVYEDHBNE-UHFFFAOYSA-N
XLogP2.08
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-6-oxo-2-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[4-methyl-6-oxo-2-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrimidin-5-yl]acetic acid (CID 135432452) is 2-[4-methyl-6-oxo-2-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[4-methyl-6-oxo-2-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[4-methyl-6-oxo-2-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrimidin-5-yl]acetic acid is Cc1nc(Cc2ccc(OC(C)C)cc2)[nH]c(=O)c1CC(=O)O.
What is the InChIKey of 2-[4-methyl-6-oxo-2-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrimidin-5-yl]acetic acid?
The InChIKey is MNWQJOVYEDHBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-10(2)23-13-6-4-12(5-7-13)8-15-18-11(3)14(9-16(20)21)17(22)19-15/h4-7,10H,8-9H2,1-3H3,(H,20,21)(H,18,19,22).
What are the key properties of 2-[4-methyl-6-oxo-2-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrimidin-5-yl]acetic acid?
2-[4-methyl-6-oxo-2-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrimidin-5-yl]acetic acid has a molecular weight of 316.36 g/mol, XLogP of 2.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-6-oxo-2-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrimidin-5-yl]acetic acid is sourced from PubChem (CID 135432452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).