3-(2-methylpyrimidin-5-yl)decanedioic acid

C15H22N2O4 — CID 91556286

IUPAC3-(2-methylpyrimidin-5-yl)decanedioic acid
SMILESCc1ncc(C(CCCCCCC(=O)O)CC(=O)O)cn1
InChIInChI=1S/C15H22N2O4/c1-11-16-9-13(10-17-11)12(8-15(20)21)6-4-2-3-5-7-14(18)19/h9-10,12H,2-8H2,1H3,(H,18,19)(H,20,21)
InChIKeyVPMDIMPMTDMSAF-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.77
Rot. Bonds10

About 3-(2-methylpyrimidin-5-yl)decanedioic acid

3-(2-methylpyrimidin-5-yl)decanedioic acid (PubChem CID 91556286) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 3-(2-methylpyrimidin-5-yl)decanedioic acid.

Molecular Properties

Compound Name3-(2-methylpyrimidin-5-yl)decanedioic acid
PubChem CID91556286
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name3-(2-methylpyrimidin-5-yl)decanedioic acid
SMILESCc1ncc(C(CCCCCCC(=O)O)CC(=O)O)cn1
InChIInChI=1S/C15H22N2O4/c1-11-16-9-13(10-17-11)12(8-15(20)21)6-4-2-3-5-7-14(18)19/h9-10,12H,2-8H2,1H3,(H,18,19)(H,20,21)
InChIKeyVPMDIMPMTDMSAF-UHFFFAOYSA-N
XLogP2.77
TPSA100.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.77
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

3-(Pyrimidin-5-yl)propanoic acid
CID 17889103
(3S*,4S*)-4-cyclopropyl-1-(2-methyl-5-propylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid
CID 133119913
3-(2-(Trifluoromethyl)pyrimidin-5-yl)propanoic acid
CID 70102149
3-Methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]butanoic acid
CID 70414147
4,4-Difluoro-1-(2-methylpyrimidin-5-yl)cyclohexanecarboxylic acid
CID 86716209
5,5-Difluoro-3-(2-methylpyrimidin-5-yl)nonanoic acid
CID 91149685
5,5-Difluoro-3-pyrimidin-5-yl-9-(5,6,7,8-tetrahydropyrido[2,3-b]azepin-1-yl)nonanoic acid
CID 91169567
Methyl 3-[2-(fluoromethyl)pyrimidin-5-yl]propanoate
CID 117998724
15-Oxo-16-[2-(trifluoromethyl)pyrimidin-5-yl]hexadecanoic acid
CID 158430378
17-Oxo-18-[2-(trifluoromethyl)pyrimidin-5-yl]octadecanoic acid
CID 158442031
14-Oxo-15-[2-(trifluoromethyl)pyrimidin-5-yl]pentadecanoic acid
CID 159988974
16-Oxo-17-[2-(trifluoromethyl)pyrimidin-5-yl]heptadecanoic acid
CID 161937410

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpyrimidin-5-yl)decanedioic acid?
The IUPAC name of 3-(2-methylpyrimidin-5-yl)decanedioic acid (CID 91556286) is 3-(2-methylpyrimidin-5-yl)decanedioic acid.
What is the SMILES notation for 3-(2-methylpyrimidin-5-yl)decanedioic acid?
The canonical SMILES for 3-(2-methylpyrimidin-5-yl)decanedioic acid is Cc1ncc(C(CCCCCCC(=O)O)CC(=O)O)cn1.
What is the InChIKey of 3-(2-methylpyrimidin-5-yl)decanedioic acid?
The InChIKey is VPMDIMPMTDMSAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-11-16-9-13(10-17-11)12(8-15(20)21)6-4-2-3-5-7-14(18)19/h9-10,12H,2-8H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 3-(2-methylpyrimidin-5-yl)decanedioic acid?
3-(2-methylpyrimidin-5-yl)decanedioic acid has a molecular weight of 294.35 g/mol, XLogP of 2.77, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpyrimidin-5-yl)decanedioic acid is sourced from PubChem (CID 91556286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).