4-[5-[2-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-1-methylpyrrole-2,3-diol

C17H16FN3O2 — CID 91247446

IUPAC4-[5-[2-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-1-methylpyrrole-2,3-diol
SMILESCn1cc(-c2ncc(CCc3ccc(F)cc3)cn2)c(O)c1O
InChIInChI=1S/C17H16FN3O2/c1-21-10-14(15(22)17(21)23)16-19-8-12(9-20-16)3-2-11-4-6-13(18)7-5-11/h4-10,22-23H,2-3H2,1H3
InChIKeyBAKCHHSORVBPAV-UHFFFAOYSA-N
MW313.33 g/mol
LogP2.82
Rot. Bonds4

About 4-[5-[2-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-1-methylpyrrole-2,3-diol

4-[5-[2-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-1-methylpyrrole-2,3-diol (PubChem CID 91247446) has the molecular formula C17H16FN3O2 and a molecular weight of 313.33 g/mol. Its IUPAC name is 4-[5-[2-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-1-methylpyrrole-2,3-diol.

Molecular Properties

Compound Name4-[5-[2-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-1-methylpyrrole-2,3-diol
PubChem CID91247446
Molecular FormulaC17H16FN3O2
Molecular Weight313.33 g/mol
Exact Mass313.12
IUPAC Name4-[5-[2-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-1-methylpyrrole-2,3-diol
SMILESCn1cc(-c2ncc(CCc3ccc(F)cc3)cn2)c(O)c1O
InChIInChI=1S/C17H16FN3O2/c1-21-10-14(15(22)17(21)23)16-19-8-12(9-20-16)3-2-11-4-6-13(18)7-5-11/h4-10,22-23H,2-3H2,1H3
InChIKeyBAKCHHSORVBPAV-UHFFFAOYSA-N
XLogP2.82
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-1-methylpyrrole-2,3-diol?
The IUPAC name of 4-[5-[2-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-1-methylpyrrole-2,3-diol (CID 91247446) is 4-[5-[2-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-1-methylpyrrole-2,3-diol.
What is the SMILES notation for 4-[5-[2-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-1-methylpyrrole-2,3-diol?
The canonical SMILES for 4-[5-[2-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-1-methylpyrrole-2,3-diol is Cn1cc(-c2ncc(CCc3ccc(F)cc3)cn2)c(O)c1O.
What is the InChIKey of 4-[5-[2-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-1-methylpyrrole-2,3-diol?
The InChIKey is BAKCHHSORVBPAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O2/c1-21-10-14(15(22)17(21)23)16-19-8-12(9-20-16)3-2-11-4-6-13(18)7-5-11/h4-10,22-23H,2-3H2,1H3.
What are the key properties of 4-[5-[2-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-1-methylpyrrole-2,3-diol?
4-[5-[2-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-1-methylpyrrole-2,3-diol has a molecular weight of 313.33 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-1-methylpyrrole-2,3-diol is sourced from PubChem (CID 91247446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).