methyl 3-[4-(4-methylphenyl)pyrimidin-2-yl]propanoate

C15H16N2O2 — CID 116901312

IUPACmethyl 3-[4-(4-methylphenyl)pyrimidin-2-yl]propanoate
SMILESCOC(=O)CCc1nccc(-c2ccc(C)cc2)n1
InChIInChI=1S/C15H16N2O2/c1-11-3-5-12(6-4-11)13-9-10-16-14(17-13)7-8-15(18)19-2/h3-6,9-10H,7-8H2,1-2H3
InChIKeyQYUKGSYNAUXOIY-UHFFFAOYSA-N
MW256.31 g/mol
LogP2.56
Rot. Bonds4

About methyl 3-[4-(4-methylphenyl)pyrimidin-2-yl]propanoate

methyl 3-[4-(4-methylphenyl)pyrimidin-2-yl]propanoate (PubChem CID 116901312) has the molecular formula C15H16N2O2 and a molecular weight of 256.31 g/mol. Its IUPAC name is methyl 3-[4-(4-methylphenyl)pyrimidin-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-(4-methylphenyl)pyrimidin-2-yl]propanoate
PubChem CID116901312
Molecular FormulaC15H16N2O2
Molecular Weight256.31 g/mol
Exact Mass256.12
IUPAC Namemethyl 3-[4-(4-methylphenyl)pyrimidin-2-yl]propanoate
SMILESCOC(=O)CCc1nccc(-c2ccc(C)cc2)n1
InChIInChI=1S/C15H16N2O2/c1-11-3-5-12(6-4-11)13-9-10-16-14(17-13)7-8-15(18)19-2/h3-6,9-10H,7-8H2,1-2H3
InChIKeyQYUKGSYNAUXOIY-UHFFFAOYSA-N
XLogP2.56
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(4-methylphenyl)pyrimidin-2-yl]acetic acid
CID 82391246
methyl 3-[4-(4-bromothiophen-2-yl)pyrimidin-2-yl]propanoate
CID 116901318
methyl 2-[4-(2,5-dimethylphenyl)pyrimidin-2-yl]acetate
CID 116901184
4-[4-(3,4-difluorophenyl)pyrimidin-2-yl]butan-2-one
CID 116901657
3-[4-(4-nitrophenyl)pyrimidin-2-yl]propanoic acid
CID 22115318
2-[4-(4-methylphenyl)pyrimidin-2-yl]acetonitrile
CID 116900942
methyl 3-(4,6-dimethylquinolin-2-yl)propanoate
CID 82578143
3-[4-(4-methoxyphenyl)pyrimidin-2-yl]propanenitrile
CID 116901089
methyl 2-[4-(4-methylphenyl)phenoxy]acetate
CID 2791912
[4-(4-methoxyphenyl)pyrimidin-2-yl]methanethiol
CID 116900321
2-[4-(4-bromophenyl)pyrimidin-2-yl]ethanol
CID 116899542
[4-(6-methylnaphthalen-2-yl)pyrimidin-2-yl]methanol
CID 116899513

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(4-methylphenyl)pyrimidin-2-yl]propanoate?
The IUPAC name of methyl 3-[4-(4-methylphenyl)pyrimidin-2-yl]propanoate (CID 116901312) is methyl 3-[4-(4-methylphenyl)pyrimidin-2-yl]propanoate.
What is the SMILES notation for methyl 3-[4-(4-methylphenyl)pyrimidin-2-yl]propanoate?
The canonical SMILES for methyl 3-[4-(4-methylphenyl)pyrimidin-2-yl]propanoate is COC(=O)CCc1nccc(-c2ccc(C)cc2)n1.
What is the InChIKey of methyl 3-[4-(4-methylphenyl)pyrimidin-2-yl]propanoate?
The InChIKey is QYUKGSYNAUXOIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2/c1-11-3-5-12(6-4-11)13-9-10-16-14(17-13)7-8-15(18)19-2/h3-6,9-10H,7-8H2,1-2H3.
What are the key properties of methyl 3-[4-(4-methylphenyl)pyrimidin-2-yl]propanoate?
methyl 3-[4-(4-methylphenyl)pyrimidin-2-yl]propanoate has a molecular weight of 256.31 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(4-methylphenyl)pyrimidin-2-yl]propanoate is sourced from PubChem (CID 116901312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).