4-[6-[2-(4-fluorophenyl)ethyl]pyrimidin-4-yl]-1-methylpyrrole-2,3-diol

C17H16FN3O2 — CID 91323372

IUPAC4-[6-[2-(4-fluorophenyl)ethyl]pyrimidin-4-yl]-1-methylpyrrole-2,3-diol
SMILESCn1cc(-c2cc(CCc3ccc(F)cc3)ncn2)c(O)c1O
InChIInChI=1S/C17H16FN3O2/c1-21-9-14(16(22)17(21)23)15-8-13(19-10-20-15)7-4-11-2-5-12(18)6-3-11/h2-3,5-6,8-10,22-23H,4,7H2,1H3
InChIKeyYCDLMNZKFTWXOX-UHFFFAOYSA-N
MW313.33 g/mol
LogP2.82
Rot. Bonds4

About 4-[6-[2-(4-fluorophenyl)ethyl]pyrimidin-4-yl]-1-methylpyrrole-2,3-diol

4-[6-[2-(4-fluorophenyl)ethyl]pyrimidin-4-yl]-1-methylpyrrole-2,3-diol (PubChem CID 91323372) has the molecular formula C17H16FN3O2 and a molecular weight of 313.33 g/mol. Its IUPAC name is 4-[6-[2-(4-fluorophenyl)ethyl]pyrimidin-4-yl]-1-methylpyrrole-2,3-diol.

Molecular Properties

Compound Name4-[6-[2-(4-fluorophenyl)ethyl]pyrimidin-4-yl]-1-methylpyrrole-2,3-diol
PubChem CID91323372
Molecular FormulaC17H16FN3O2
Molecular Weight313.33 g/mol
Exact Mass313.12
IUPAC Name4-[6-[2-(4-fluorophenyl)ethyl]pyrimidin-4-yl]-1-methylpyrrole-2,3-diol
SMILESCn1cc(-c2cc(CCc3ccc(F)cc3)ncn2)c(O)c1O
InChIInChI=1S/C17H16FN3O2/c1-21-9-14(16(22)17(21)23)15-8-13(19-10-20-15)7-4-11-2-5-12(18)6-3-11/h2-3,5-6,8-10,22-23H,4,7H2,1H3
InChIKeyYCDLMNZKFTWXOX-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-[6-[2-(4-fluorophenyl)ethyl]pyrimidin-4-yl]-1-methylpyrrole-2,3-diol?
The IUPAC name of 4-[6-[2-(4-fluorophenyl)ethyl]pyrimidin-4-yl]-1-methylpyrrole-2,3-diol (CID 91323372) is 4-[6-[2-(4-fluorophenyl)ethyl]pyrimidin-4-yl]-1-methylpyrrole-2,3-diol.
What is the SMILES notation for 4-[6-[2-(4-fluorophenyl)ethyl]pyrimidin-4-yl]-1-methylpyrrole-2,3-diol?
The canonical SMILES for 4-[6-[2-(4-fluorophenyl)ethyl]pyrimidin-4-yl]-1-methylpyrrole-2,3-diol is Cn1cc(-c2cc(CCc3ccc(F)cc3)ncn2)c(O)c1O.
What is the InChIKey of 4-[6-[2-(4-fluorophenyl)ethyl]pyrimidin-4-yl]-1-methylpyrrole-2,3-diol?
The InChIKey is YCDLMNZKFTWXOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O2/c1-21-9-14(16(22)17(21)23)15-8-13(19-10-20-15)7-4-11-2-5-12(18)6-3-11/h2-3,5-6,8-10,22-23H,4,7H2,1H3.
What are the key properties of 4-[6-[2-(4-fluorophenyl)ethyl]pyrimidin-4-yl]-1-methylpyrrole-2,3-diol?
4-[6-[2-(4-fluorophenyl)ethyl]pyrimidin-4-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-[6-[2-(4-fluorophenyl)ethyl]pyrimidin-4-yl]-1-methylpyrrole-2,3-diol is sourced from PubChem (CID 91323372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).