2-[4-(12-hydroxydodecoxy)phenyl]pyrimidine-5-carboxylic acid

C23H32N2O4 — CID 101149310

IUPAC2-[4-(12-hydroxydodecoxy)phenyl]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(-c2ccc(OCCCCCCCCCCCCO)cc2)nc1
InChIInChI=1S/C23H32N2O4/c26-15-9-7-5-3-1-2-4-6-8-10-16-29-21-13-11-19(12-14-21)22-24-17-20(18-25-22)23(27)28/h11-14,17-18,26H,1-10,15-16H2,(H,27,28)
InChIKeyYBGSHQBPBFADRQ-UHFFFAOYSA-N
MW400.52 g/mol
LogP5.11
Rot. Bonds15

About 2-[4-(12-hydroxydodecoxy)phenyl]pyrimidine-5-carboxylic acid

2-[4-(12-hydroxydodecoxy)phenyl]pyrimidine-5-carboxylic acid (PubChem CID 101149310) has the molecular formula C23H32N2O4 and a molecular weight of 400.52 g/mol. Its IUPAC name is 2-[4-(12-hydroxydodecoxy)phenyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-(12-hydroxydodecoxy)phenyl]pyrimidine-5-carboxylic acid
PubChem CID101149310
Molecular FormulaC23H32N2O4
Molecular Weight400.52 g/mol
Exact Mass400.24
IUPAC Name2-[4-(12-hydroxydodecoxy)phenyl]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(-c2ccc(OCCCCCCCCCCCCO)cc2)nc1
InChIInChI=1S/C23H32N2O4/c26-15-9-7-5-3-1-2-4-6-8-10-16-29-21-13-11-19(12-14-21)22-24-17-20(18-25-22)23(27)28/h11-14,17-18,26H,1-10,15-16H2,(H,27,28)
InChIKeyYBGSHQBPBFADRQ-UHFFFAOYSA-N
XLogP5.11
TPSA92.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.52
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-(12-hydroxydodecoxy)phenyl]pyrimidine-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-butoxyphenyl)pyrimidine-5-carboxylic acid
CID 14765882
4-(4-hydroxybutoxy)benzoic acid
CID 15218596
6-[4-(5-ethylpyrimidin-2-yl)phenoxy]hexan-1-ol
CID 86159674
6-[2-(4-hexoxyphenyl)pyrimidin-5-yl]oxyhexan-1-ol
CID 18977783
4-(5-dodecoxypyrimidin-2-yl)benzoic acid
CID 19895119
4-(3-hydroxypropoxy)benzoic acid
CID 13423286
11-[4-[4-(11-hydroxyundecoxy)phenyl]phenoxy]undecan-1-ol
CID 15113939
2-(4-heptoxyphenyl)pyrimidine-5-carboxamide
CID 14745788
4-[4-[4-(4-hydroxybutoxy)phenyl]phenoxy]butan-1-ol
CID 71340264
5-(5-hydroxypentoxy)pyridine-3-carboxylic acid
CID 63851859
[4-(11-hydroxyundecoxy)phenyl] 4-[4-(11-hydroxyundecoxy)phenyl]benzoate
CID 67639962
4-[6-(4-hydroxyphenoxy)hexoxy]benzoic acid
CID 71331211

Frequently Asked Questions

What is the IUPAC name of 2-[4-(12-hydroxydodecoxy)phenyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[4-(12-hydroxydodecoxy)phenyl]pyrimidine-5-carboxylic acid (CID 101149310) is 2-[4-(12-hydroxydodecoxy)phenyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[4-(12-hydroxydodecoxy)phenyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[4-(12-hydroxydodecoxy)phenyl]pyrimidine-5-carboxylic acid is O=C(O)c1cnc(-c2ccc(OCCCCCCCCCCCCO)cc2)nc1.
What is the InChIKey of 2-[4-(12-hydroxydodecoxy)phenyl]pyrimidine-5-carboxylic acid?
The InChIKey is YBGSHQBPBFADRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O4/c26-15-9-7-5-3-1-2-4-6-8-10-16-29-21-13-11-19(12-14-21)22-24-17-20(18-25-22)23(27)28/h11-14,17-18,26H,1-10,15-16H2,(H,27,28).
What are the key properties of 2-[4-(12-hydroxydodecoxy)phenyl]pyrimidine-5-carboxylic acid?
2-[4-(12-hydroxydodecoxy)phenyl]pyrimidine-5-carboxylic acid has a molecular weight of 400.52 g/mol, XLogP of 5.11, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(12-hydroxydodecoxy)phenyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 101149310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).