2-[4-(3-cyanopropoxy)phenyl]-4-methylpyrimidine-5-carboxylic acid

C16H15N3O3 — CID 156772067

IUPAC2-[4-(3-cyanopropoxy)phenyl]-4-methylpyrimidine-5-carboxylic acid
SMILESCc1nc(-c2ccc(OCCCC#N)cc2)ncc1C(=O)O
InChIInChI=1S/C16H15N3O3/c1-11-14(16(20)21)10-18-15(19-11)12-4-6-13(7-5-12)22-9-3-2-8-17/h4-7,10H,2-3,9H2,1H3,(H,20,21)
InChIKeyUCVNSZXTCMEJIS-UHFFFAOYSA-N
MW297.31 g/mol
LogP2.83
Rot. Bonds6

About 2-[4-(3-cyanopropoxy)phenyl]-4-methylpyrimidine-5-carboxylic acid

2-[4-(3-cyanopropoxy)phenyl]-4-methylpyrimidine-5-carboxylic acid (PubChem CID 156772067) has the molecular formula C16H15N3O3 and a molecular weight of 297.31 g/mol. Its IUPAC name is 2-[4-(3-cyanopropoxy)phenyl]-4-methylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-(3-cyanopropoxy)phenyl]-4-methylpyrimidine-5-carboxylic acid
PubChem CID156772067
Molecular FormulaC16H15N3O3
Molecular Weight297.31 g/mol
Exact Mass297.11
IUPAC Name2-[4-(3-cyanopropoxy)phenyl]-4-methylpyrimidine-5-carboxylic acid
SMILESCc1nc(-c2ccc(OCCCC#N)cc2)ncc1C(=O)O
InChIInChI=1S/C16H15N3O3/c1-11-14(16(20)21)10-18-15(19-11)12-4-6-13(7-5-12)22-9-3-2-8-17/h4-7,10H,2-3,9H2,1H3,(H,20,21)
InChIKeyUCVNSZXTCMEJIS-UHFFFAOYSA-N
XLogP2.83
TPSA96.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-(3-cyanopropoxy)phenyl]-4-methylpyrimidine-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

2-(4-methoxyphenyl)-4-methylpyrimidine-5-carboxylic acid
CID 30031621
2-[4-[(3-cyano-2-fluorophenyl)methoxy]phenyl]-4-methylpyrimidine-5-carboxylic acid
CID 175129325
5-(3-cyanopropoxy)pyridine-2-carboxylic acid
CID 79794689
2-[4-(1,1-difluoro-2-methylpropyl)phenyl]-4-methylpyrimidine-5-carboxylic acid
CID 155365669
2-(4-butoxyphenyl)pyrimidine-5-carboxylic acid
CID 14765882
4-methyl-2-(2-phenoxyethoxy)pyrimidine-5-carboxylic acid
CID 83181490
2-(4-ethoxyphenyl)-4-(propan-2-ylamino)pyrimidine-5-carboxylic acid
CID 53215012
2-[3-[(2-chloro-3-cyanophenyl)methoxy]phenyl]-4-methylpyrimidine-5-carboxylic acid
CID 156772043
2-[4-(3-cyanobutoxy)phenyl]pyrimidine-4-carboxylic acid
CID 175125245
2,4-dimethylpyrimidine-5-carboxylic acid
CID 6487595
2-(4-ethoxyphenyl)-4-(propylamino)pyrimidine-5-carboxylic acid
CID 82169174
6-oxo-2-(4-propoxyphenyl)-1H-pyrimidine-5-carboxylic acid
CID 82168270

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-cyanopropoxy)phenyl]-4-methylpyrimidine-5-carboxylic acid?
The IUPAC name of 2-[4-(3-cyanopropoxy)phenyl]-4-methylpyrimidine-5-carboxylic acid (CID 156772067) is 2-[4-(3-cyanopropoxy)phenyl]-4-methylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[4-(3-cyanopropoxy)phenyl]-4-methylpyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[4-(3-cyanopropoxy)phenyl]-4-methylpyrimidine-5-carboxylic acid is Cc1nc(-c2ccc(OCCCC#N)cc2)ncc1C(=O)O.
What is the InChIKey of 2-[4-(3-cyanopropoxy)phenyl]-4-methylpyrimidine-5-carboxylic acid?
The InChIKey is UCVNSZXTCMEJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3/c1-11-14(16(20)21)10-18-15(19-11)12-4-6-13(7-5-12)22-9-3-2-8-17/h4-7,10H,2-3,9H2,1H3,(H,20,21).
What are the key properties of 2-[4-(3-cyanopropoxy)phenyl]-4-methylpyrimidine-5-carboxylic acid?
2-[4-(3-cyanopropoxy)phenyl]-4-methylpyrimidine-5-carboxylic acid has a molecular weight of 297.31 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-cyanopropoxy)phenyl]-4-methylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 156772067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).