2-[4-[2,6-bis[4-(4,4-dimethyl-5H-1,3-thiazol-2-yl)phenyl]pyrimidin-4-yl]phenyl]-4,4-dimethyl-5H-1,3-thiazole

C37H37N5S3 — CID 135250718

IUPAC2-[4-[2,6-bis[4-(4,4-dimethyl-5H-1,3-thiazol-2-yl)phenyl]pyrimidin-4-yl]phenyl]-4,4-dimethyl-5H-1,3-thiazole
SMILESCC1(C)CSC(c2ccc(-c3cc(-c4ccc(C5=NC(C)(C)CS5)cc4)nc(-c4ccc(C5=NC(C)(C)CS5)cc4)n3)cc2)=N1
InChIInChI=1S/C37H37N5S3/c1-35(2)20-43-32(40-35)26-13-7-23(8-14-26)29-19-30(24-9-15-27(16-10-24)33-41-36(3,4)21-44-33)39-31(38-29)25-11-17-28(18-12-25)34-42-37(5,6)22-45-34/h7-19H,20-22H2,1-6H3
InChIKeyNYSRILWSRNTNON-UHFFFAOYSA-N
MW647.94 g/mol
LogP9.29
Rot. Bonds6

About 2-[4-[2,6-bis[4-(4,4-dimethyl-5H-1,3-thiazol-2-yl)phenyl]pyrimidin-4-yl]phenyl]-4,4-dimethyl-5H-1,3-thiazole

2-[4-[2,6-bis[4-(4,4-dimethyl-5H-1,3-thiazol-2-yl)phenyl]pyrimidin-4-yl]phenyl]-4,4-dimethyl-5H-1,3-thiazole (PubChem CID 135250718) has the molecular formula C37H37N5S3 and a molecular weight of 647.94 g/mol. Its IUPAC name is 2-[4-[2,6-bis[4-(4,4-dimethyl-5H-1,3-thiazol-2-yl)phenyl]pyrimidin-4-yl]phenyl]-4,4-dimethyl-5H-1,3-thiazole.

Molecular Properties

Compound Name2-[4-[2,6-bis[4-(4,4-dimethyl-5H-1,3-thiazol-2-yl)phenyl]pyrimidin-4-yl]phenyl]-4,4-dimethyl-5H-1,3-thiazole
PubChem CID135250718
Molecular FormulaC37H37N5S3
Molecular Weight647.94 g/mol
Exact Mass647.22
IUPAC Name2-[4-[2,6-bis[4-(4,4-dimethyl-5H-1,3-thiazol-2-yl)phenyl]pyrimidin-4-yl]phenyl]-4,4-dimethyl-5H-1,3-thiazole
SMILESCC1(C)CSC(c2ccc(-c3cc(-c4ccc(C5=NC(C)(C)CS5)cc4)nc(-c4ccc(C5=NC(C)(C)CS5)cc4)n3)cc2)=N1
InChIInChI=1S/C37H37N5S3/c1-35(2)20-43-32(40-35)26-13-7-23(8-14-26)29-19-30(24-9-15-27(16-10-24)33-41-36(3,4)21-44-33)39-31(38-29)25-11-17-28(18-12-25)34-42-37(5,6)22-45-34/h7-19H,20-22H2,1-6H3
InChIKeyNYSRILWSRNTNON-UHFFFAOYSA-N
XLogP9.29
TPSA62.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.94
LogP ≤ 59.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[4-[2,6-bis[4-(4,4-dimethyl-5H-1,3-thiazol-2-yl)phenyl]pyrimidin-4-yl]phenyl]-4,4-dimethyl-5H-1,3-thiazole with MolForge

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Related Compounds

2-[5-[6-[6-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-3-pyridinyl]-2-phenylpyrimidin-4-yl]-2-pyridinyl]-4,4-dimethyl-5H-1,3-thiazole
CID 135250510
2,4,6-tris[4-(2,4,4,5,5-pentamethylimidazol-1-yl)phenyl]pyrimidine
CID 135250723
4,4-dimethyl-2-[5-[3,6,8-tris[6-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-3-pyridinyl]pyren-1-yl]-2-pyridinyl]-5H-1,3-thiazole
CID 135250843
2,4,6-tris(4-methoxyphenyl)pyrimidine
CID 11784296
2-phenyl-4,6-bis(4-phenylphenyl)pyrimidine
CID 58604250
2-[4-(1,2,2,3,3-pentamethylcyclopropyl)phenyl]-4,6-diphenylpyrimidine
CID 144785231
4,4-dimethyl-2-[4-(9-naphthalen-2-yl-7,7-diphenylbenzo[c]fluoren-5-yl)phenyl]-5H-1,3-thiazole
CID 135249763
2,4,6-tripyridin-4-ylpyrimidine
CID 46317152
2-(4-tert-butylphenyl)-4,6-bis(4-methylphenyl)pyrimidine
CID 58261754
2-(4-methoxyphenyl)-4,6-diphenylpyrimidine
CID 12706669
4-(9,9-dimethylfluoren-2-yl)-2,6-diphenylpyrimidine
CID 139366503
2-phenyl-4,6-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
CID 59188592

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2,6-bis[4-(4,4-dimethyl-5H-1,3-thiazol-2-yl)phenyl]pyrimidin-4-yl]phenyl]-4,4-dimethyl-5H-1,3-thiazole?
The IUPAC name of 2-[4-[2,6-bis[4-(4,4-dimethyl-5H-1,3-thiazol-2-yl)phenyl]pyrimidin-4-yl]phenyl]-4,4-dimethyl-5H-1,3-thiazole (CID 135250718) is 2-[4-[2,6-bis[4-(4,4-dimethyl-5H-1,3-thiazol-2-yl)phenyl]pyrimidin-4-yl]phenyl]-4,4-dimethyl-5H-1,3-thiazole.
What is the SMILES notation for 2-[4-[2,6-bis[4-(4,4-dimethyl-5H-1,3-thiazol-2-yl)phenyl]pyrimidin-4-yl]phenyl]-4,4-dimethyl-5H-1,3-thiazole?
The canonical SMILES for 2-[4-[2,6-bis[4-(4,4-dimethyl-5H-1,3-thiazol-2-yl)phenyl]pyrimidin-4-yl]phenyl]-4,4-dimethyl-5H-1,3-thiazole is CC1(C)CSC(c2ccc(-c3cc(-c4ccc(C5=NC(C)(C)CS5)cc4)nc(-c4ccc(C5=NC(C)(C)CS5)cc4)n3)cc2)=N1.
What is the InChIKey of 2-[4-[2,6-bis[4-(4,4-dimethyl-5H-1,3-thiazol-2-yl)phenyl]pyrimidin-4-yl]phenyl]-4,4-dimethyl-5H-1,3-thiazole?
The InChIKey is NYSRILWSRNTNON-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37N5S3/c1-35(2)20-43-32(40-35)26-13-7-23(8-14-26)29-19-30(24-9-15-27(16-10-24)33-41-36(3,4)21-44-33)39-31(38-29)25-11-17-28(18-12-25)34-42-37(5,6)22-45-34/h7-19H,20-22H2,1-6H3.
What are the key properties of 2-[4-[2,6-bis[4-(4,4-dimethyl-5H-1,3-thiazol-2-yl)phenyl]pyrimidin-4-yl]phenyl]-4,4-dimethyl-5H-1,3-thiazole?
2-[4-[2,6-bis[4-(4,4-dimethyl-5H-1,3-thiazol-2-yl)phenyl]pyrimidin-4-yl]phenyl]-4,4-dimethyl-5H-1,3-thiazole has a molecular weight of 647.94 g/mol, XLogP of 9.29, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2,6-bis[4-(4,4-dimethyl-5H-1,3-thiazol-2-yl)phenyl]pyrimidin-4-yl]phenyl]-4,4-dimethyl-5H-1,3-thiazole is sourced from PubChem (CID 135250718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).