3-(3-methylphenyl)-2-(6-propan-2-ylpyrimidin-4-yl)propanoic acid

C17H20N2O2 — CID 104572647

IUPAC3-(3-methylphenyl)-2-(6-propan-2-ylpyrimidin-4-yl)propanoic acid
SMILESCc1cccc(CC(C(=O)O)c2cc(C(C)C)ncn2)c1
InChIInChI=1S/C17H20N2O2/c1-11(2)15-9-16(19-10-18-15)14(17(20)21)8-13-6-4-5-12(3)7-13/h4-7,9-11,14H,8H2,1-3H3,(H,20,21)
InChIKeyDXVPJNPMJPWAFK-UHFFFAOYSA-N
MW284.36 g/mol
LogP3.32
Rot. Bonds5

About 3-(3-methylphenyl)-2-(6-propan-2-ylpyrimidin-4-yl)propanoic acid

3-(3-methylphenyl)-2-(6-propan-2-ylpyrimidin-4-yl)propanoic acid (PubChem CID 104572647) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is 3-(3-methylphenyl)-2-(6-propan-2-ylpyrimidin-4-yl)propanoic acid.

Molecular Properties

Compound Name3-(3-methylphenyl)-2-(6-propan-2-ylpyrimidin-4-yl)propanoic acid
PubChem CID104572647
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Name3-(3-methylphenyl)-2-(6-propan-2-ylpyrimidin-4-yl)propanoic acid
SMILESCc1cccc(CC(C(=O)O)c2cc(C(C)C)ncn2)c1
InChIInChI=1S/C17H20N2O2/c1-11(2)15-9-16(19-10-18-15)14(17(20)21)8-13-6-4-5-12(3)7-13/h4-7,9-11,14H,8H2,1-3H3,(H,20,21)
InChIKeyDXVPJNPMJPWAFK-UHFFFAOYSA-N
XLogP3.32
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-methylphenyl)-2-(5-methyl-2-pyridinyl)propanoic acid
CID 104572623
3-(3-chlorophenyl)-2-(6-methylpyrimidin-4-yl)propanoic acid
CID 104573375
2-(5-methoxy-2-pyridinyl)-3-(3-methylphenyl)propanoic acid
CID 106505340
3-(3-methylphenyl)-2-(4-nitro-2-pyridinyl)propanoic acid
CID 104572614
2-[2-(dimethylamino)pyrimidin-4-yl]-3-(3-methylphenyl)propanoic acid
CID 104572640
3-(3-methoxyphenyl)-2-(6-methylpyrimidin-4-yl)propanoic acid
CID 104572433
2-(5-methyl-1,3,4-oxadiazol-2-yl)-3-(3-methylphenyl)propanoic acid
CID 82020844
3-(3-methylphenyl)-2-pyrazolo[1,5-a]pyrimidin-5-ylpropanoic acid
CID 104572631
3-(3-fluorophenyl)-2-(6-propylpyrimidin-4-yl)propanoic acid
CID 104572729
(2S)-3-(3-methylphenyl)-2-sulfanylpropanoic acid
CID 959252
3-(3-methylphenyl)-2-phenylpropanamide
CID 123295994
3-(4-methoxyphenyl)-2-(6-methylpyrimidin-4-yl)propanoic acid
CID 104573075

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylphenyl)-2-(6-propan-2-ylpyrimidin-4-yl)propanoic acid?
The IUPAC name of 3-(3-methylphenyl)-2-(6-propan-2-ylpyrimidin-4-yl)propanoic acid (CID 104572647) is 3-(3-methylphenyl)-2-(6-propan-2-ylpyrimidin-4-yl)propanoic acid.
What is the SMILES notation for 3-(3-methylphenyl)-2-(6-propan-2-ylpyrimidin-4-yl)propanoic acid?
The canonical SMILES for 3-(3-methylphenyl)-2-(6-propan-2-ylpyrimidin-4-yl)propanoic acid is Cc1cccc(CC(C(=O)O)c2cc(C(C)C)ncn2)c1.
What is the InChIKey of 3-(3-methylphenyl)-2-(6-propan-2-ylpyrimidin-4-yl)propanoic acid?
The InChIKey is DXVPJNPMJPWAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-11(2)15-9-16(19-10-18-15)14(17(20)21)8-13-6-4-5-12(3)7-13/h4-7,9-11,14H,8H2,1-3H3,(H,20,21).
What are the key properties of 3-(3-methylphenyl)-2-(6-propan-2-ylpyrimidin-4-yl)propanoic acid?
3-(3-methylphenyl)-2-(6-propan-2-ylpyrimidin-4-yl)propanoic acid has a molecular weight of 284.36 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylphenyl)-2-(6-propan-2-ylpyrimidin-4-yl)propanoic acid is sourced from PubChem (CID 104572647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).