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

C24H21F2N3O2 — CID 91273971

IUPAC4-[6-[1,3-bis(4-fluorophenyl)propan-2-yl]pyrimidin-4-yl]-1-methylpyrrole-2,3-diol
SMILESCn1cc(-c2cc(C(Cc3ccc(F)cc3)Cc3ccc(F)cc3)ncn2)c(O)c1O
InChIInChI=1S/C24H21F2N3O2/c1-29-13-20(23(30)24(29)31)22-12-21(27-14-28-22)17(10-15-2-6-18(25)7-3-15)11-16-4-8-19(26)9-5-16/h2-9,12-14,17,30-31H,10-11H2,1H3
InChIKeyJPTMIQIYMZCNNC-UHFFFAOYSA-N
MW421.45 g/mol
LogP4.74
Rot. Bonds6

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

4-[6-[1,3-bis(4-fluorophenyl)propan-2-yl]pyrimidin-4-yl]-1-methylpyrrole-2,3-diol (PubChem CID 91273971) has the molecular formula C24H21F2N3O2 and a molecular weight of 421.45 g/mol. Its IUPAC name is 4-[6-[1,3-bis(4-fluorophenyl)propan-2-yl]pyrimidin-4-yl]-1-methylpyrrole-2,3-diol.

Molecular Properties

Compound Name4-[6-[1,3-bis(4-fluorophenyl)propan-2-yl]pyrimidin-4-yl]-1-methylpyrrole-2,3-diol
PubChem CID91273971
Molecular FormulaC24H21F2N3O2
Molecular Weight421.45 g/mol
Exact Mass421.16
IUPAC Name4-[6-[1,3-bis(4-fluorophenyl)propan-2-yl]pyrimidin-4-yl]-1-methylpyrrole-2,3-diol
SMILESCn1cc(-c2cc(C(Cc3ccc(F)cc3)Cc3ccc(F)cc3)ncn2)c(O)c1O
InChIInChI=1S/C24H21F2N3O2/c1-29-13-20(23(30)24(29)31)22-12-21(27-14-28-22)17(10-15-2-6-18(25)7-3-15)11-16-4-8-19(26)9-5-16/h2-9,12-14,17,30-31H,10-11H2,1H3
InChIKeyJPTMIQIYMZCNNC-UHFFFAOYSA-N
XLogP4.74
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[1,3-bis(4-fluorophenyl)propan-2-yl]pyrimidin-4-yl]-1-methylpyrrole-2,3-diol?
The IUPAC name of 4-[6-[1,3-bis(4-fluorophenyl)propan-2-yl]pyrimidin-4-yl]-1-methylpyrrole-2,3-diol (CID 91273971) is 4-[6-[1,3-bis(4-fluorophenyl)propan-2-yl]pyrimidin-4-yl]-1-methylpyrrole-2,3-diol.
What is the SMILES notation for 4-[6-[1,3-bis(4-fluorophenyl)propan-2-yl]pyrimidin-4-yl]-1-methylpyrrole-2,3-diol?
The canonical SMILES for 4-[6-[1,3-bis(4-fluorophenyl)propan-2-yl]pyrimidin-4-yl]-1-methylpyrrole-2,3-diol is Cn1cc(-c2cc(C(Cc3ccc(F)cc3)Cc3ccc(F)cc3)ncn2)c(O)c1O.
What is the InChIKey of 4-[6-[1,3-bis(4-fluorophenyl)propan-2-yl]pyrimidin-4-yl]-1-methylpyrrole-2,3-diol?
The InChIKey is JPTMIQIYMZCNNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N3O2/c1-29-13-20(23(30)24(29)31)22-12-21(27-14-28-22)17(10-15-2-6-18(25)7-3-15)11-16-4-8-19(26)9-5-16/h2-9,12-14,17,30-31H,10-11H2,1H3.
What are the key properties of 4-[6-[1,3-bis(4-fluorophenyl)propan-2-yl]pyrimidin-4-yl]-1-methylpyrrole-2,3-diol?
4-[6-[1,3-bis(4-fluorophenyl)propan-2-yl]pyrimidin-4-yl]-1-methylpyrrole-2,3-diol has a molecular weight of 421.45 g/mol, XLogP of 4.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[1,3-bis(4-fluorophenyl)propan-2-yl]pyrimidin-4-yl]-1-methylpyrrole-2,3-diol is sourced from PubChem (CID 91273971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).