3-(2,4-dimethoxypyrimidin-5-yl)prop-2-enoic acid

C9H10N2O4 — CID 688431

IUPAC3-(2,4-dimethoxypyrimidin-5-yl)prop-2-enoic acid
SMILESCOc1ncc(C=CC(=O)O)c(OC)n1
InChIInChI=1S/C9H10N2O4/c1-14-8-6(3-4-7(12)13)5-10-9(11-8)15-2/h3-5H,1-2H3,(H,12,13)
InChIKeyMJGYRIKINWQSPO-UHFFFAOYSA-N
MW210.19 g/mol
LogP0.59
Rot. Bonds4

About 3-(2,4-dimethoxypyrimidin-5-yl)prop-2-enoic acid

3-(2,4-dimethoxypyrimidin-5-yl)prop-2-enoic acid (PubChem CID 688431) has the molecular formula C9H10N2O4 and a molecular weight of 210.19 g/mol. Its IUPAC name is 3-(2,4-dimethoxypyrimidin-5-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(2,4-dimethoxypyrimidin-5-yl)prop-2-enoic acid
PubChem CID688431
Molecular FormulaC9H10N2O4
Molecular Weight210.19 g/mol
Exact Mass210.06
IUPAC Name3-(2,4-dimethoxypyrimidin-5-yl)prop-2-enoic acid
SMILESCOc1ncc(C=CC(=O)O)c(OC)n1
InChIInChI=1S/C9H10N2O4/c1-14-8-6(3-4-7(12)13)5-10-9(11-8)15-2/h3-5H,1-2H3,(H,12,13)
InChIKeyMJGYRIKINWQSPO-UHFFFAOYSA-N
XLogP0.59
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.19
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(2,4-dimethoxypyrimidin-5-yl)but-3-enamide
CID 170798259
(Z)-N-(2-tert-butylsulfanylethyl)-3-(2,4-dimethoxypyrimidin-5-yl)prop-2-enamide
CID 74229464
4-(2,4-dimethoxypyrimidin-5-yl)but-3-ene-1-thiol
CID 170478677
2,4-dimethoxy-5-[(Z)-2-pyridin-4-ylethenyl]pyrimidine
CID 11694423
(Z)-3-(5-bromo-2-methoxy-3-pyridinyl)prop-2-enoic acid
CID 42553141
4-(2,4-dimethoxypyrimidin-5-yl)but-3-enenitrile
CID 170800036
(E)-3-(3-fluoro-2-methoxy-4-pyridinyl)prop-2-enoic acid
CID 130506861
(E)-5-(2,4-dimethoxypyrimidin-5-yl)pent-4-en-2-amine
CID 23589029
ethyl (E)-3-(2-amino-4-methoxypyrimidin-5-yl)prop-2-enoate
CID 164908029
2-amino-3-(2,4-dimethoxypyrimidin-5-yl)propanoic acid
CID 82662650
(Z)-3-[2-methoxy-7-(4-methoxyphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enoic acid
CID 58843137
(5-chloro-2-methoxypyrimidin-4-yl) hydrogen carbonate
CID 67791743

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethoxypyrimidin-5-yl)prop-2-enoic acid?
The IUPAC name of 3-(2,4-dimethoxypyrimidin-5-yl)prop-2-enoic acid (CID 688431) is 3-(2,4-dimethoxypyrimidin-5-yl)prop-2-enoic acid.
What is the SMILES notation for 3-(2,4-dimethoxypyrimidin-5-yl)prop-2-enoic acid?
The canonical SMILES for 3-(2,4-dimethoxypyrimidin-5-yl)prop-2-enoic acid is COc1ncc(C=CC(=O)O)c(OC)n1.
What is the InChIKey of 3-(2,4-dimethoxypyrimidin-5-yl)prop-2-enoic acid?
The InChIKey is MJGYRIKINWQSPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O4/c1-14-8-6(3-4-7(12)13)5-10-9(11-8)15-2/h3-5H,1-2H3,(H,12,13).
What are the key properties of 3-(2,4-dimethoxypyrimidin-5-yl)prop-2-enoic acid?
3-(2,4-dimethoxypyrimidin-5-yl)prop-2-enoic acid has a molecular weight of 210.19 g/mol, XLogP of 0.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethoxypyrimidin-5-yl)prop-2-enoic acid is sourced from PubChem (CID 688431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).