4-(4-dibenzothiophen-2-ylphenyl)-6-(4-fluorophenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine

C39H24FN3S — CID 130263569

IUPAC4-(4-dibenzothiophen-2-ylphenyl)-6-(4-fluorophenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine
SMILESFc1ccc(-c2cc(-c3ccc(-c4ccc5sc6ccccc6c5c4)cc3)nc(-c3ccc(-c4cccnc4)cc3)n2)cc1
InChIInChI=1S/C39H24FN3S/c40-32-18-15-28(16-19-32)36-23-35(42-39(43-36)29-13-9-26(10-14-29)31-4-3-21-41-24-31)27-11-7-25(8-12-27)30-17-20-38-34(22-30)33-5-1-2-6-37(33)44-38/h1-24H
InChIKeySFNDQSMSHFMNRS-UHFFFAOYSA-N
MW585.71 g/mol
LogP10.71
Rot. Bonds5

About 4-(4-dibenzothiophen-2-ylphenyl)-6-(4-fluorophenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine

4-(4-dibenzothiophen-2-ylphenyl)-6-(4-fluorophenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine (PubChem CID 130263569) has the molecular formula C39H24FN3S and a molecular weight of 585.71 g/mol. Its IUPAC name is 4-(4-dibenzothiophen-2-ylphenyl)-6-(4-fluorophenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine.

Molecular Properties

Compound Name4-(4-dibenzothiophen-2-ylphenyl)-6-(4-fluorophenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine
PubChem CID130263569
Molecular FormulaC39H24FN3S
Molecular Weight585.71 g/mol
Exact Mass585.17
IUPAC Name4-(4-dibenzothiophen-2-ylphenyl)-6-(4-fluorophenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine
SMILESFc1ccc(-c2cc(-c3ccc(-c4ccc5sc6ccccc6c5c4)cc3)nc(-c3ccc(-c4cccnc4)cc3)n2)cc1
InChIInChI=1S/C39H24FN3S/c40-32-18-15-28(16-19-32)36-23-35(42-39(43-36)29-13-9-26(10-14-29)31-4-3-21-41-24-31)27-11-7-25(8-12-27)30-17-20-38-34(22-30)33-5-1-2-6-37(33)44-38/h1-24H
InChIKeySFNDQSMSHFMNRS-UHFFFAOYSA-N
XLogP10.71
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.71
LogP ≤ 510.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(5-Benzyl-3-methylbenzo[b]thiophen-2-yl)pyrimidin-2-amine
CID 24878396
4-[5-(1-Aminobutyl)-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine
CID 46889390
7-[6-(Benzylamino)pyrimidin-4-yl]-4-thiophen-3-ylisoquinolin-1-amine
CID 44529092
4-[5-[Amino-(3-methylphenyl)methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine
CID 46889386
4-[5-[Amino(phenyl)methyl]-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine
CID 46889387
4-[5-(1-Aminoethyl)-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine
CID 46889388
4-[5-(1-Aminopropyl)-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine
CID 46889389
4-[5-(1-Amino-2-methylpropyl)-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine
CID 46889405
4-[5-(1-Amino-3-methylbutyl)-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine
CID 46889406
3-(1-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-yl)piperidin-3-yl)-1-methyl-1H-pyrrolo[2,3-b]pyridine
CID 54582259
2-(3-(1-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-yl)piperidin-3-yl)-1H-pyrrolo[2,3-b]pyridin-1-yl)acetonitrile
CID 54586115
3-(1-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-yl)piperidin-3-yl)-1-ethyl-2-methyl-1H-pyrrolo[2,3-b]pyridine
CID 54586116

Frequently Asked Questions

What is the IUPAC name of 4-(4-dibenzothiophen-2-ylphenyl)-6-(4-fluorophenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine?
The IUPAC name of 4-(4-dibenzothiophen-2-ylphenyl)-6-(4-fluorophenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine (CID 130263569) is 4-(4-dibenzothiophen-2-ylphenyl)-6-(4-fluorophenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine.
What is the SMILES notation for 4-(4-dibenzothiophen-2-ylphenyl)-6-(4-fluorophenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine?
The canonical SMILES for 4-(4-dibenzothiophen-2-ylphenyl)-6-(4-fluorophenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine is Fc1ccc(-c2cc(-c3ccc(-c4ccc5sc6ccccc6c5c4)cc3)nc(-c3ccc(-c4cccnc4)cc3)n2)cc1.
What is the InChIKey of 4-(4-dibenzothiophen-2-ylphenyl)-6-(4-fluorophenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine?
The InChIKey is SFNDQSMSHFMNRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H24FN3S/c40-32-18-15-28(16-19-32)36-23-35(42-39(43-36)29-13-9-26(10-14-29)31-4-3-21-41-24-31)27-11-7-25(8-12-27)30-17-20-38-34(22-30)33-5-1-2-6-37(33)44-38/h1-24H.
What are the key properties of 4-(4-dibenzothiophen-2-ylphenyl)-6-(4-fluorophenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine?
4-(4-dibenzothiophen-2-ylphenyl)-6-(4-fluorophenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine has a molecular weight of 585.71 g/mol, XLogP of 10.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-dibenzothiophen-2-ylphenyl)-6-(4-fluorophenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine is sourced from PubChem (CID 130263569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).