4-pentoxy-6-phenyl-2-pyridin-3-ylpyrimidine-5-carboxylic acid

C21H21N3O3 — CID 139881748

IUPAC4-pentoxy-6-phenyl-2-pyridin-3-ylpyrimidine-5-carboxylic acid
SMILESCCCCCOc1nc(-c2cccnc2)nc(-c2ccccc2)c1C(=O)O
InChIInChI=1S/C21H21N3O3/c1-2-3-7-13-27-20-17(21(25)26)18(15-9-5-4-6-10-15)23-19(24-20)16-11-8-12-22-14-16/h4-6,8-12,14H,2-3,7,13H2,1H3,(H,25,26)
InChIKeyULHWITRHOKRCIO-UHFFFAOYSA-N
MW363.42 g/mol
LogP4.47
Rot. Bonds8

About 4-pentoxy-6-phenyl-2-pyridin-3-ylpyrimidine-5-carboxylic acid

4-pentoxy-6-phenyl-2-pyridin-3-ylpyrimidine-5-carboxylic acid (PubChem CID 139881748) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is 4-pentoxy-6-phenyl-2-pyridin-3-ylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-pentoxy-6-phenyl-2-pyridin-3-ylpyrimidine-5-carboxylic acid
PubChem CID139881748
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name4-pentoxy-6-phenyl-2-pyridin-3-ylpyrimidine-5-carboxylic acid
SMILESCCCCCOc1nc(-c2cccnc2)nc(-c2ccccc2)c1C(=O)O
InChIInChI=1S/C21H21N3O3/c1-2-3-7-13-27-20-17(21(25)26)18(15-9-5-4-6-10-15)23-19(24-20)16-11-8-12-22-14-16/h4-6,8-12,14H,2-3,7,13H2,1H3,(H,25,26)
InChIKeyULHWITRHOKRCIO-UHFFFAOYSA-N
XLogP4.47
TPSA85.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-pentoxy-6-phenyl-2-pyridin-3-ylpyrimidine-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

potassium 4-(diethylamino)-6-phenyl-2-pyridin-3-ylpyrimidine-5-carboxylate
CID 139881691
N'-(4-pentoxybenzoyl)-4-pyridin-3-ylbenzohydrazide
CID 58858349
3-(4-octoxyphenyl)pyridine
CID 90176946
6-oxo-1-propyl-4-pyridin-3-ylpyrimidine-5-carboxylic acid
CID 165478239
heptyl pyridine-3-carboxylate
CID 531638
dioctadecyl 2-(dipyridin-3-ylmethylidene)propanedioate
CID 102008253
3-octadecoxypyridine
CID 175800212
6-[(S)-butylsulfinyl]-4-phenyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-5-amine
CID 142485744
4-chloro-5-methyl-6-phenyl-2-pyridin-3-ylpyrimidine
CID 104845792
N-(4-icosoxy-3,5-diphenylphenyl)-1-pyridin-3-ylethanimine;iron
CID 87867411
(2-octoxy-3-pyridinyl)boronic acid
CID 57324718
4-amino-N-pentyl-2-pyridin-3-ylpyrimidine-5-carboxamide
CID 83567464

Frequently Asked Questions

What is the IUPAC name of 4-pentoxy-6-phenyl-2-pyridin-3-ylpyrimidine-5-carboxylic acid?
The IUPAC name of 4-pentoxy-6-phenyl-2-pyridin-3-ylpyrimidine-5-carboxylic acid (CID 139881748) is 4-pentoxy-6-phenyl-2-pyridin-3-ylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-pentoxy-6-phenyl-2-pyridin-3-ylpyrimidine-5-carboxylic acid?
The canonical SMILES for 4-pentoxy-6-phenyl-2-pyridin-3-ylpyrimidine-5-carboxylic acid is CCCCCOc1nc(-c2cccnc2)nc(-c2ccccc2)c1C(=O)O.
What is the InChIKey of 4-pentoxy-6-phenyl-2-pyridin-3-ylpyrimidine-5-carboxylic acid?
The InChIKey is ULHWITRHOKRCIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-2-3-7-13-27-20-17(21(25)26)18(15-9-5-4-6-10-15)23-19(24-20)16-11-8-12-22-14-16/h4-6,8-12,14H,2-3,7,13H2,1H3,(H,25,26).
What are the key properties of 4-pentoxy-6-phenyl-2-pyridin-3-ylpyrimidine-5-carboxylic acid?
4-pentoxy-6-phenyl-2-pyridin-3-ylpyrimidine-5-carboxylic acid has a molecular weight of 363.42 g/mol, XLogP of 4.47, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentoxy-6-phenyl-2-pyridin-3-ylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 139881748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).