4-(propoxymethyl)pyrimidine-5-carboxylic acid

C9H12N2O3 — CID 102973610

IUPAC4-(propoxymethyl)pyrimidine-5-carboxylic acid
SMILESCCCOCc1ncncc1C(=O)O
InChIInChI=1S/C9H12N2O3/c1-2-3-14-5-8-7(9(12)13)4-10-6-11-8/h4,6H,2-3,5H2,1H3,(H,12,13)
InChIKeyQCVCKHMGNDEYLC-UHFFFAOYSA-N
MW196.21 g/mol
LogP1.10
Rot. Bonds5

About 4-(propoxymethyl)pyrimidine-5-carboxylic acid

4-(propoxymethyl)pyrimidine-5-carboxylic acid (PubChem CID 102973610) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is 4-(propoxymethyl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(propoxymethyl)pyrimidine-5-carboxylic acid
PubChem CID102973610
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Name4-(propoxymethyl)pyrimidine-5-carboxylic acid
SMILESCCCOCc1ncncc1C(=O)O
InChIInChI=1S/C9H12N2O3/c1-2-3-14-5-8-7(9(12)13)4-10-6-11-8/h4,6H,2-3,5H2,1H3,(H,12,13)
InChIKeyQCVCKHMGNDEYLC-UHFFFAOYSA-N
XLogP1.10
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-amino-4-(trifluoromethyl)-5-pyrimidinecarboxylate
CID 2737153
Methyl 4-methyl-2-(methylthio)pyrimidine-5-carboxylate
CID 3343807
Methyl 2-morpholin-4-yl-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 2808130
Ethyl-2-methylthio-4-methyl-5-pyrimidine carboxylate
CID 188208
2-Amino-4-methylpyrimidine-5-carboxylic acid
CID 3156772
4,5-Diethyl pyrimidine-4,5-dicarboxylate
CID 13000769
Ethyl 2-chloro-4-methylpyrimidine-5-carboxylate
CID 21220624
5-Pyrimidinecarboxylic acid, 2-amino-4-methyl-, ethyl ester
CID 459813
2-(Butylamino)-4-methylpyrimidine-5-carboxylic acid
CID 66490403
Ethyl 2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 2780355
Ethyl 2-hydrazinyl-4-methylpyrimidine-5-carboxylate
CID 12427976
4-Methyl-5-pyrimidinecarboxylic acid
CID 14922219

Frequently Asked Questions

What is the IUPAC name of 4-(propoxymethyl)pyrimidine-5-carboxylic acid?
The IUPAC name of 4-(propoxymethyl)pyrimidine-5-carboxylic acid (CID 102973610) is 4-(propoxymethyl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(propoxymethyl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(propoxymethyl)pyrimidine-5-carboxylic acid is CCCOCc1ncncc1C(=O)O.
What is the InChIKey of 4-(propoxymethyl)pyrimidine-5-carboxylic acid?
The InChIKey is QCVCKHMGNDEYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-2-3-14-5-8-7(9(12)13)4-10-6-11-8/h4,6H,2-3,5H2,1H3,(H,12,13).
What are the key properties of 4-(propoxymethyl)pyrimidine-5-carboxylic acid?
4-(propoxymethyl)pyrimidine-5-carboxylic acid has a molecular weight of 196.21 g/mol, XLogP of 1.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(propoxymethyl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 102973610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).