2-(4,6-dimethoxypyrimidin-2-yl)-4-methylpentanoic acid

C12H18N2O4 — CID 113428058

IUPAC2-(4,6-dimethoxypyrimidin-2-yl)-4-methylpentanoic acid
SMILESCOc1cc(OC)nc(C(CC(C)C)C(=O)O)n1
InChIInChI=1S/C12H18N2O4/c1-7(2)5-8(12(15)16)11-13-9(17-3)6-10(14-11)18-4/h6-8H,5H2,1-4H3,(H,15,16)
InChIKeyKSOQETQFMIJDNP-UHFFFAOYSA-N
MW254.29 g/mol
LogP1.71
Rot. Bonds6

About 2-(4,6-dimethoxypyrimidin-2-yl)-4-methylpentanoic acid

2-(4,6-dimethoxypyrimidin-2-yl)-4-methylpentanoic acid (PubChem CID 113428058) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 2-(4,6-dimethoxypyrimidin-2-yl)-4-methylpentanoic acid.

Molecular Properties

Compound Name2-(4,6-dimethoxypyrimidin-2-yl)-4-methylpentanoic acid
PubChem CID113428058
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name2-(4,6-dimethoxypyrimidin-2-yl)-4-methylpentanoic acid
SMILESCOc1cc(OC)nc(C(CC(C)C)C(=O)O)n1
InChIInChI=1S/C12H18N2O4/c1-7(2)5-8(12(15)16)11-13-9(17-3)6-10(14-11)18-4/h6-8H,5H2,1-4H3,(H,15,16)
InChIKeyKSOQETQFMIJDNP-UHFFFAOYSA-N
XLogP1.71
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-methoxy-6-methylpyrimidin-2-yl)pentanoic acid
CID 104571914
4-methyl-2-(4-propan-2-yloxypyrimidin-2-yl)pentanoic acid
CID 113428025
3-(4,6-dimethoxypyrimidin-2-yl)-2-methylpropanoic acid
CID 105483713
3-(4-chlorophenyl)-2-(4-methoxy-6-methylpyrimidin-2-yl)propanoic acid
CID 104573417
2-(4-methoxy-2,5-dimethylphenyl)-4-methylpentanoic acid
CID 82087442
(2R)-2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methylbutanoic acid
CID 820742
(2S)-2-[(4,6-dimethoxypyrimidin-2-yl)amino]-3-methylbutanoic acid
CID 122049707
2-(3-methoxy-2-pyridinyl)-4-methylpentanoic acid
CID 86811528
2-(2-methoxy-4-propan-2-ylphenyl)-4-methylpentanoic acid
CID 112519602
2-(5-chloro-2-methoxyphenyl)-4-methylpentanoic acid
CID 82089067
(2S)-2-(3-methoxy-2-pyridinyl)-4-methylpentanoic acid
CID 98041226
diethyl 2-(4-methoxy-6-methylpyrimidin-2-yl)propanedioate
CID 104573497

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethoxypyrimidin-2-yl)-4-methylpentanoic acid?
The IUPAC name of 2-(4,6-dimethoxypyrimidin-2-yl)-4-methylpentanoic acid (CID 113428058) is 2-(4,6-dimethoxypyrimidin-2-yl)-4-methylpentanoic acid.
What is the SMILES notation for 2-(4,6-dimethoxypyrimidin-2-yl)-4-methylpentanoic acid?
The canonical SMILES for 2-(4,6-dimethoxypyrimidin-2-yl)-4-methylpentanoic acid is COc1cc(OC)nc(C(CC(C)C)C(=O)O)n1.
What is the InChIKey of 2-(4,6-dimethoxypyrimidin-2-yl)-4-methylpentanoic acid?
The InChIKey is KSOQETQFMIJDNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-7(2)5-8(12(15)16)11-13-9(17-3)6-10(14-11)18-4/h6-8H,5H2,1-4H3,(H,15,16).
What are the key properties of 2-(4,6-dimethoxypyrimidin-2-yl)-4-methylpentanoic acid?
2-(4,6-dimethoxypyrimidin-2-yl)-4-methylpentanoic acid has a molecular weight of 254.29 g/mol, XLogP of 1.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dimethoxypyrimidin-2-yl)-4-methylpentanoic acid is sourced from PubChem (CID 113428058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).