1-[2-(2-butoxy-4-fluorophenyl)pyrimidin-4-yl]pyrrolidin-3-ol

C18H22FN3O2 — CID 74250510

IUPAC1-[2-(2-butoxy-4-fluorophenyl)pyrimidin-4-yl]pyrrolidin-3-ol
SMILESCCCCOc1cc(F)ccc1-c1nccc(N2CCC(O)C2)n1
InChIInChI=1S/C18H22FN3O2/c1-2-3-10-24-16-11-13(19)4-5-15(16)18-20-8-6-17(21-18)22-9-7-14(23)12-22/h4-6,8,11,14,23H,2-3,7,9-10,12H2,1H3
InChIKeySZKCQTOGOHEWEE-UHFFFAOYSA-N
MW331.39 g/mol
LogP3.03
Rot. Bonds6

About 1-[2-(2-butoxy-4-fluorophenyl)pyrimidin-4-yl]pyrrolidin-3-ol

1-[2-(2-butoxy-4-fluorophenyl)pyrimidin-4-yl]pyrrolidin-3-ol (PubChem CID 74250510) has the molecular formula C18H22FN3O2 and a molecular weight of 331.39 g/mol. Its IUPAC name is 1-[2-(2-butoxy-4-fluorophenyl)pyrimidin-4-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[2-(2-butoxy-4-fluorophenyl)pyrimidin-4-yl]pyrrolidin-3-ol
PubChem CID74250510
Molecular FormulaC18H22FN3O2
Molecular Weight331.39 g/mol
Exact Mass331.17
IUPAC Name1-[2-(2-butoxy-4-fluorophenyl)pyrimidin-4-yl]pyrrolidin-3-ol
SMILESCCCCOc1cc(F)ccc1-c1nccc(N2CCC(O)C2)n1
InChIInChI=1S/C18H22FN3O2/c1-2-3-10-24-16-11-13(19)4-5-15(16)18-20-8-6-17(21-18)22-9-7-14(23)12-22/h4-6,8,11,14,23H,2-3,7,9-10,12H2,1H3
InChIKeySZKCQTOGOHEWEE-UHFFFAOYSA-N
XLogP3.03
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[2-(2-butoxy-4-fluorophenyl)pyrimidin-4-yl]pyrrolidin-3-ol 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

1-[2-(2-fluoro-5-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-3-ol
CID 50953364
(3R)-1-[2-(2-fluoro-5-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-3-ol
CID 95122048
1-[2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidin-3-ol
CID 74234331
1-[2-[4-(hydroxymethyl)phenyl]pyrimidin-4-yl]pyrrolidin-3-ol
CID 74239468
1-(2-quinolin-3-ylpyrimidin-4-yl)pyrrolidin-3-ol
CID 74243840
(3S)-1-(3-propoxy-2-pyridinyl)pyrrolidin-3-ol
CID 104892838
butyl 6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-2-carboxylate
CID 124663204
1-[2-(5-chloro-2-methoxyphenyl)pyrimidin-4-yl]piperidin-4-ol
CID 74251022
(3S)-1-[2-(4-methoxy-3-methylphenyl)pyrimidin-4-yl]piperidin-3-ol
CID 95205893
(3S)-N-butyl-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 93065789
6-(2-butoxy-4-fluorophenyl)pyrazine-2-carboxylic acid
CID 77091431
(3R)-1-[2-[4-fluoro-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-3-ol
CID 99930102

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-butoxy-4-fluorophenyl)pyrimidin-4-yl]pyrrolidin-3-ol?
The IUPAC name of 1-[2-(2-butoxy-4-fluorophenyl)pyrimidin-4-yl]pyrrolidin-3-ol (CID 74250510) is 1-[2-(2-butoxy-4-fluorophenyl)pyrimidin-4-yl]pyrrolidin-3-ol.
What is the SMILES notation for 1-[2-(2-butoxy-4-fluorophenyl)pyrimidin-4-yl]pyrrolidin-3-ol?
The canonical SMILES for 1-[2-(2-butoxy-4-fluorophenyl)pyrimidin-4-yl]pyrrolidin-3-ol is CCCCOc1cc(F)ccc1-c1nccc(N2CCC(O)C2)n1.
What is the InChIKey of 1-[2-(2-butoxy-4-fluorophenyl)pyrimidin-4-yl]pyrrolidin-3-ol?
The InChIKey is SZKCQTOGOHEWEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O2/c1-2-3-10-24-16-11-13(19)4-5-15(16)18-20-8-6-17(21-18)22-9-7-14(23)12-22/h4-6,8,11,14,23H,2-3,7,9-10,12H2,1H3.
What are the key properties of 1-[2-(2-butoxy-4-fluorophenyl)pyrimidin-4-yl]pyrrolidin-3-ol?
1-[2-(2-butoxy-4-fluorophenyl)pyrimidin-4-yl]pyrrolidin-3-ol has a molecular weight of 331.39 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-butoxy-4-fluorophenyl)pyrimidin-4-yl]pyrrolidin-3-ol is sourced from PubChem (CID 74250510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).