4-[2-(3-fluoro-4-phenylmethoxyphenyl)pyrimidin-5-yl]-2-methylbut-3-yn-2-ol

C22H19FN2O2 — CID 139715587

IUPAC4-[2-(3-fluoro-4-phenylmethoxyphenyl)pyrimidin-5-yl]-2-methylbut-3-yn-2-ol
SMILESCC(C)(O)C#Cc1cnc(-c2ccc(OCc3ccccc3)c(F)c2)nc1
InChIInChI=1S/C22H19FN2O2/c1-22(2,26)11-10-17-13-24-21(25-14-17)18-8-9-20(19(23)12-18)27-15-16-6-4-3-5-7-16/h3-9,12-14,26H,15H2,1-2H3
InChIKeyUARWONMRGOQOFL-UHFFFAOYSA-N
MW362.40 g/mol
LogP3.98
Rot. Bonds4

About 4-[2-(3-fluoro-4-phenylmethoxyphenyl)pyrimidin-5-yl]-2-methylbut-3-yn-2-ol

4-[2-(3-fluoro-4-phenylmethoxyphenyl)pyrimidin-5-yl]-2-methylbut-3-yn-2-ol (PubChem CID 139715587) has the molecular formula C22H19FN2O2 and a molecular weight of 362.40 g/mol. Its IUPAC name is 4-[2-(3-fluoro-4-phenylmethoxyphenyl)pyrimidin-5-yl]-2-methylbut-3-yn-2-ol.

Molecular Properties

Compound Name4-[2-(3-fluoro-4-phenylmethoxyphenyl)pyrimidin-5-yl]-2-methylbut-3-yn-2-ol
PubChem CID139715587
Molecular FormulaC22H19FN2O2
Molecular Weight362.40 g/mol
Exact Mass362.14
IUPAC Name4-[2-(3-fluoro-4-phenylmethoxyphenyl)pyrimidin-5-yl]-2-methylbut-3-yn-2-ol
SMILESCC(C)(O)C#Cc1cnc(-c2ccc(OCc3ccccc3)c(F)c2)nc1
InChIInChI=1S/C22H19FN2O2/c1-22(2,26)11-10-17-13-24-21(25-14-17)18-8-9-20(19(23)12-18)27-15-16-6-4-3-5-7-16/h3-9,12-14,26H,15H2,1-2H3
InChIKeyUARWONMRGOQOFL-UHFFFAOYSA-N
XLogP3.98
TPSA55.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.40
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(4-bromophenyl)phenyl]-2-fluoro-1-phenylmethoxybenzene
CID 54061452
2-fluoro-4-(3-fluoro-4-phenylmethoxyphenyl)benzoic acid
CID 72704684
2-fluoro-4-[4-(3-fluorophenyl)phenyl]-1-phenylmethoxybenzene
CID 54485852
2-fluoro-4-(3-fluoro-4-hexoxyphenyl)-1-phenylmethoxybenzene
CID 19430958
4-(3-fluoro-4-phenylmethoxyphenyl)-1-methylpyrazol-5-amine
CID 117478888
N-[(3-fluoro-4-phenylmethoxyphenyl)methyl]-2-methylpropan-2-amine
CID 59768400
5-(3-fluoro-4-phenylmethoxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 117498686
1-(3-fluoro-4-phenylmethoxyphenyl)ethanol
CID 115582207
5-(3-fluoro-4-phenylmethoxyphenyl)-1H-pyridin-2-one
CID 122200240
5-(3-fluoro-4-phenylmethoxyphenyl)-2-hydroxy-3-methoxybenzaldehyde
CID 59599822
1-amino-1-(3-methoxy-4-phenylmethoxyphenyl)ethanol
CID 118323033
(1R)-2-amino-1-(3-fluoro-4-phenylmethoxyphenyl)ethanol
CID 68939021

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-fluoro-4-phenylmethoxyphenyl)pyrimidin-5-yl]-2-methylbut-3-yn-2-ol?
The IUPAC name of 4-[2-(3-fluoro-4-phenylmethoxyphenyl)pyrimidin-5-yl]-2-methylbut-3-yn-2-ol (CID 139715587) is 4-[2-(3-fluoro-4-phenylmethoxyphenyl)pyrimidin-5-yl]-2-methylbut-3-yn-2-ol.
What is the SMILES notation for 4-[2-(3-fluoro-4-phenylmethoxyphenyl)pyrimidin-5-yl]-2-methylbut-3-yn-2-ol?
The canonical SMILES for 4-[2-(3-fluoro-4-phenylmethoxyphenyl)pyrimidin-5-yl]-2-methylbut-3-yn-2-ol is CC(C)(O)C#Cc1cnc(-c2ccc(OCc3ccccc3)c(F)c2)nc1.
What is the InChIKey of 4-[2-(3-fluoro-4-phenylmethoxyphenyl)pyrimidin-5-yl]-2-methylbut-3-yn-2-ol?
The InChIKey is UARWONMRGOQOFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2O2/c1-22(2,26)11-10-17-13-24-21(25-14-17)18-8-9-20(19(23)12-18)27-15-16-6-4-3-5-7-16/h3-9,12-14,26H,15H2,1-2H3.
What are the key properties of 4-[2-(3-fluoro-4-phenylmethoxyphenyl)pyrimidin-5-yl]-2-methylbut-3-yn-2-ol?
4-[2-(3-fluoro-4-phenylmethoxyphenyl)pyrimidin-5-yl]-2-methylbut-3-yn-2-ol has a molecular weight of 362.40 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-fluoro-4-phenylmethoxyphenyl)pyrimidin-5-yl]-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 139715587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).