5-[6-(1,2-dihydropyridin-6-yl)-9,9'-spirobi[thioxanthene]-3-yl]-1-methyl-2H-pyrimidine

C35H27N3S2 — CID 118860722

IUPAC5-[6-(1,2-dihydropyridin-6-yl)-9,9'-spirobi[thioxanthene]-3-yl]-1-methyl-2H-pyrimidine
SMILESCN1C=C(c2ccc3c(c2)Sc2cc(C4=CC=CCN4)ccc2C32c3ccccc3Sc3ccccc32)C=NC1
InChIInChI=1S/C35H27N3S2/c1-38-21-25(20-36-22-38)23-13-15-28-33(18-23)40-34-19-24(30-10-6-7-17-37-30)14-16-29(34)35(28)26-8-2-4-11-31(26)39-32-12-5-3-9-27(32)35/h2-16,18-21,37H,17,22H2,1H3
InChIKeyPCFVFTYFHPTDQF-UHFFFAOYSA-N
MW553.76 g/mol
LogP7.81
Rot. Bonds2

About 5-[6-(1,2-dihydropyridin-6-yl)-9,9'-spirobi[thioxanthene]-3-yl]-1-methyl-2H-pyrimidine

5-[6-(1,2-dihydropyridin-6-yl)-9,9'-spirobi[thioxanthene]-3-yl]-1-methyl-2H-pyrimidine (PubChem CID 118860722) has the molecular formula C35H27N3S2 and a molecular weight of 553.76 g/mol. Its IUPAC name is 5-[6-(1,2-dihydropyridin-6-yl)-9,9'-spirobi[thioxanthene]-3-yl]-1-methyl-2H-pyrimidine.

Molecular Properties

Compound Name5-[6-(1,2-dihydropyridin-6-yl)-9,9'-spirobi[thioxanthene]-3-yl]-1-methyl-2H-pyrimidine
PubChem CID118860722
Molecular FormulaC35H27N3S2
Molecular Weight553.76 g/mol
Exact Mass553.16
IUPAC Name5-[6-(1,2-dihydropyridin-6-yl)-9,9'-spirobi[thioxanthene]-3-yl]-1-methyl-2H-pyrimidine
SMILESCN1C=C(c2ccc3c(c2)Sc2cc(C4=CC=CCN4)ccc2C32c3ccccc3Sc3ccccc32)C=NC1
InChIInChI=1S/C35H27N3S2/c1-38-21-25(20-36-22-38)23-13-15-28-33(18-23)40-34-19-24(30-10-6-7-17-37-30)14-16-29(34)35(28)26-8-2-4-11-31(26)39-32-12-5-3-9-27(32)35/h2-16,18-21,37H,17,22H2,1H3
InChIKeyPCFVFTYFHPTDQF-UHFFFAOYSA-N
XLogP7.81
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.76
LogP ≤ 57.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-[3,10a-dimethyl-4-(3-phenylphenyl)spiro[4,5-dihydro-3H-thioxanthene-9,9'-thioxanthene]-3'-yl]-1,2-dihydropyridine
CID 118860615
4-[24-(1,2-Dihydropyridin-6-yl)-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9,11,13,15,17,19,23,25-dodecaen-5-yl]-1,2-dihydropyridine
CID 118860725
(Z)-N-[[24-(1,2-dihydropyridin-6-yl)-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9,11,13,15,17,19,23,25-dodecaen-5-yl]methyl]prop-1-ene-1,3-diamine
CID 118860817
3-[24-(1,2-Dihydropyridin-6-yl)-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9,11,13,15,17,19,23,25-dodecaen-5-yl]-1,2-dihydropyrazine
CID 118860820
6-(6-Phenyl-9,9'-spirobi[thioxanthene]-3-yl)-1,2-dihydropyridine
CID 118860823
6-[11-Cyclohexa-1,3-dien-1-yl-24-(1,2-dihydropyridin-6-yl)-18-phenyl-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9(14),10,12,15(20),16,18,23,25-dodecaen-5-yl]-1,2-dihydropyridine
CID 118860841
5-[6-(1,2-Dihydropyridin-6-yl)-9,9'-spirobi[thioxanthene]-3-yl]-1,2-dihydropyrimidine
CID 118860855
2-Phenyl-6-(11-phenyl-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2(7),3,5,9(14),10,12,15,17,19,22,24-dodecaen-5-yl)-1,2-dihydropyridine
CID 118860865
4-[6-(1,2-Dihydropyridin-6-yl)-9,9'-spirobi[thioxanthene]-3-yl]-1,2-dihydropyridine
CID 118860872
5-[6-(1,2-Dihydropyridin-6-yl)-9,9'-spirobi[thioxanthene]-3-yl]-1,2-dihydropyrazine
CID 118860887
6-[3-(3-Phenylphenyl)-9,9'-spirobi[thioxanthene]-3'-yl]-1,2-dihydropyridine
CID 118860985
2-[6-(1,2-Dihydropyridin-6-yl)-9,9'-spirobi[thioxanthene]-3-yl]-1,2-dihydropyrimidine
CID 118861071

Frequently Asked Questions

What is the IUPAC name of 5-[6-(1,2-dihydropyridin-6-yl)-9,9'-spirobi[thioxanthene]-3-yl]-1-methyl-2H-pyrimidine?
The IUPAC name of 5-[6-(1,2-dihydropyridin-6-yl)-9,9'-spirobi[thioxanthene]-3-yl]-1-methyl-2H-pyrimidine (CID 118860722) is 5-[6-(1,2-dihydropyridin-6-yl)-9,9'-spirobi[thioxanthene]-3-yl]-1-methyl-2H-pyrimidine.
What is the SMILES notation for 5-[6-(1,2-dihydropyridin-6-yl)-9,9'-spirobi[thioxanthene]-3-yl]-1-methyl-2H-pyrimidine?
The canonical SMILES for 5-[6-(1,2-dihydropyridin-6-yl)-9,9'-spirobi[thioxanthene]-3-yl]-1-methyl-2H-pyrimidine is CN1C=C(c2ccc3c(c2)Sc2cc(C4=CC=CCN4)ccc2C32c3ccccc3Sc3ccccc32)C=NC1.
What is the InChIKey of 5-[6-(1,2-dihydropyridin-6-yl)-9,9'-spirobi[thioxanthene]-3-yl]-1-methyl-2H-pyrimidine?
The InChIKey is PCFVFTYFHPTDQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27N3S2/c1-38-21-25(20-36-22-38)23-13-15-28-33(18-23)40-34-19-24(30-10-6-7-17-37-30)14-16-29(34)35(28)26-8-2-4-11-31(26)39-32-12-5-3-9-27(32)35/h2-16,18-21,37H,17,22H2,1H3.
What are the key properties of 5-[6-(1,2-dihydropyridin-6-yl)-9,9'-spirobi[thioxanthene]-3-yl]-1-methyl-2H-pyrimidine?
5-[6-(1,2-dihydropyridin-6-yl)-9,9'-spirobi[thioxanthene]-3-yl]-1-methyl-2H-pyrimidine has a molecular weight of 553.76 g/mol, XLogP of 7.81, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(1,2-dihydropyridin-6-yl)-9,9'-spirobi[thioxanthene]-3-yl]-1-methyl-2H-pyrimidine is sourced from PubChem (CID 118860722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).