2-(4-ethoxyphenyl)-4-(propylamino)pyrimidine-5-carboxylic acid

C16H19N3O3 — CID 82169174

IUPAC2-(4-ethoxyphenyl)-4-(propylamino)pyrimidine-5-carboxylic acid
SMILESCCCNc1nc(-c2ccc(OCC)cc2)ncc1C(=O)O
InChIInChI=1S/C16H19N3O3/c1-3-9-17-15-13(16(20)21)10-18-14(19-15)11-5-7-12(8-6-11)22-4-2/h5-8,10H,3-4,9H2,1-2H3,(H,20,21)(H,17,18,19)
InChIKeyKWIRHVINVRISTJ-UHFFFAOYSA-N
MW301.35 g/mol
LogP3.06
Rot. Bonds7

About 2-(4-ethoxyphenyl)-4-(propylamino)pyrimidine-5-carboxylic acid

2-(4-ethoxyphenyl)-4-(propylamino)pyrimidine-5-carboxylic acid (PubChem CID 82169174) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-4-(propylamino)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-4-(propylamino)pyrimidine-5-carboxylic acid
PubChem CID82169174
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Name2-(4-ethoxyphenyl)-4-(propylamino)pyrimidine-5-carboxylic acid
SMILESCCCNc1nc(-c2ccc(OCC)cc2)ncc1C(=O)O
InChIInChI=1S/C16H19N3O3/c1-3-9-17-15-13(16(20)21)10-18-14(19-15)11-5-7-12(8-6-11)22-4-2/h5-8,10H,3-4,9H2,1-2H3,(H,20,21)(H,17,18,19)
InChIKeyKWIRHVINVRISTJ-UHFFFAOYSA-N
XLogP3.06
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-chlorophenyl)-4-(propylamino)pyrimidine-5-carboxylic acid
CID 82169167
2-(4-ethoxyphenyl)-4-(propan-2-ylamino)pyrimidine-5-carboxylic acid
CID 53215012
4-(ethylamino)-2-(4-methylphenyl)pyrimidine-5-carboxylic acid
CID 82169097
2-(2-fluorophenyl)-4-(propylamino)pyrimidine-5-carboxylic acid
CID 82169164
2-(4-ethoxyphenyl)-4-piperidin-1-ylpyrimidine-5-carboxylic acid
CID 53214932
4-(benzylamino)-2-phenylpyrimidine-5-carboxylic acid
CID 20562052
5-bromo-2-(4-ethoxyphenyl)-N-ethylpyrimidin-4-amine
CID 66296065
(3,5-difluorophenyl)-[5-(4-ethoxyphenyl)-2-(propylamino)-3-pyridinyl]methanone
CID 72712452
6-(4-ethoxyphenyl)-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 82484338
2-(4-methoxyphenyl)-4-methylpyrimidine-5-carboxylic acid
CID 30031621
2-(2,4-dimethoxyphenyl)-4-(ethylamino)pyrimidine-5-carboxylic acid
CID 82169115
2-ethoxy-4-[(4-methoxyphenyl)methylamino]pyrimidine-5-carboxylic acid
CID 178100025

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-4-(propylamino)pyrimidine-5-carboxylic acid?
The IUPAC name of 2-(4-ethoxyphenyl)-4-(propylamino)pyrimidine-5-carboxylic acid (CID 82169174) is 2-(4-ethoxyphenyl)-4-(propylamino)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-(4-ethoxyphenyl)-4-(propylamino)pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-(4-ethoxyphenyl)-4-(propylamino)pyrimidine-5-carboxylic acid is CCCNc1nc(-c2ccc(OCC)cc2)ncc1C(=O)O.
What is the InChIKey of 2-(4-ethoxyphenyl)-4-(propylamino)pyrimidine-5-carboxylic acid?
The InChIKey is KWIRHVINVRISTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-3-9-17-15-13(16(20)21)10-18-14(19-15)11-5-7-12(8-6-11)22-4-2/h5-8,10H,3-4,9H2,1-2H3,(H,20,21)(H,17,18,19).
What are the key properties of 2-(4-ethoxyphenyl)-4-(propylamino)pyrimidine-5-carboxylic acid?
2-(4-ethoxyphenyl)-4-(propylamino)pyrimidine-5-carboxylic acid has a molecular weight of 301.35 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-4-(propylamino)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 82169174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).