2-(3,4-dihydroxyphenyl)-4-propylpyrimidine-5-carboxylic acid

C14H14N2O4 — CID 136889195

IUPAC2-(3,4-dihydroxyphenyl)-4-propylpyrimidine-5-carboxylic acid
SMILESCCCc1nc(-c2ccc(O)c(O)c2)ncc1C(=O)O
InChIInChI=1S/C14H14N2O4/c1-2-3-10-9(14(19)20)7-15-13(16-10)8-4-5-11(17)12(18)6-8/h4-7,17-18H,2-3H2,1H3,(H,19,20)
InChIKeyPFWUCPWIFMTBEZ-UHFFFAOYSA-N
MW274.28 g/mol
LogP2.21
Rot. Bonds4

About 2-(3,4-dihydroxyphenyl)-4-propylpyrimidine-5-carboxylic acid

2-(3,4-dihydroxyphenyl)-4-propylpyrimidine-5-carboxylic acid (PubChem CID 136889195) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-4-propylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-(3,4-dihydroxyphenyl)-4-propylpyrimidine-5-carboxylic acid
PubChem CID136889195
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Name2-(3,4-dihydroxyphenyl)-4-propylpyrimidine-5-carboxylic acid
SMILESCCCc1nc(-c2ccc(O)c(O)c2)ncc1C(=O)O
InChIInChI=1S/C14H14N2O4/c1-2-3-10-9(14(19)20)7-15-13(16-10)8-4-5-11(17)12(18)6-8/h4-7,17-18H,2-3H2,1H3,(H,19,20)
InChIKeyPFWUCPWIFMTBEZ-UHFFFAOYSA-N
XLogP2.21
TPSA103.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-(3,5-dichlorophenyl)-4-propylpyrimidine-5-carboxylic acid
CID 107918025
2-(4-ethylsulfanylphenyl)-4-propylpyrimidine-5-carboxylic acid
CID 106849450
5-bromo-2-(3,4-dihydroxyphenyl)pyrimidine-4-carboxylic acid
CID 136889423
2-butyl-4-propylpyrimidine-5-carboxylic acid
CID 79412122
ethyl 2-(4-chlorophenyl)-4-propylpyrimidine-5-carboxylate
CID 102972636
2-(1-phenylcyclopropyl)-4-propylpyrimidine-5-carboxylic acid
CID 63080465
4-(ethylamino)-2-(4-methylphenyl)pyrimidine-5-carboxylic acid
CID 82169097
4-propyl-2-(pyridin-4-ylmethyl)pyrimidine-5-carboxylic acid
CID 55086619
4-propyl-2-thiomorpholin-4-ylpyrimidine-5-carboxylic acid
CID 91888329
4-propyl-2-(3,3,3-trifluoropropyl)pyrimidine-5-carboxylic acid
CID 79964753
2-[(3,4-dimethoxyphenyl)methylamino]-4-propylpyrimidine-5-carboxylic acid
CID 91888343
4-propyl-2-(thiophen-2-ylmethyl)pyrimidine-5-carboxylic acid
CID 55079363

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroxyphenyl)-4-propylpyrimidine-5-carboxylic acid?
The IUPAC name of 2-(3,4-dihydroxyphenyl)-4-propylpyrimidine-5-carboxylic acid (CID 136889195) is 2-(3,4-dihydroxyphenyl)-4-propylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-(3,4-dihydroxyphenyl)-4-propylpyrimidine-5-carboxylic acid?
The canonical SMILES for 2-(3,4-dihydroxyphenyl)-4-propylpyrimidine-5-carboxylic acid is CCCc1nc(-c2ccc(O)c(O)c2)ncc1C(=O)O.
What is the InChIKey of 2-(3,4-dihydroxyphenyl)-4-propylpyrimidine-5-carboxylic acid?
The InChIKey is PFWUCPWIFMTBEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4/c1-2-3-10-9(14(19)20)7-15-13(16-10)8-4-5-11(17)12(18)6-8/h4-7,17-18H,2-3H2,1H3,(H,19,20).
What are the key properties of 2-(3,4-dihydroxyphenyl)-4-propylpyrimidine-5-carboxylic acid?
2-(3,4-dihydroxyphenyl)-4-propylpyrimidine-5-carboxylic acid has a molecular weight of 274.28 g/mol, XLogP of 2.21, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydroxyphenyl)-4-propylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 136889195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).