2-cyclohexa-1,5-dien-1-yl-6-[4-(4,6-dimethylpyrimidin-2-yl)phenyl]-4-phenyl-1,4-dihydro-1,3,5-triazine

C27H25N5 — CID 130184267

IUPAC2-cyclohexa-1,5-dien-1-yl-6-[4-(4,6-dimethylpyrimidin-2-yl)phenyl]-4-phenyl-1,4-dihydro-1,3,5-triazine
SMILESCc1cc(C)nc(-c2ccc(C3=NC(c4ccccc4)N=C(C4=CCCC=C4)N3)cc2)n1
InChIInChI=1S/C27H25N5/c1-18-17-19(2)29-24(28-18)22-13-15-23(16-14-22)27-31-25(20-9-5-3-6-10-20)30-26(32-27)21-11-7-4-8-12-21/h3,5-7,9-17,25H,4,8H2,1-2H3,(H,30,31,32)
InChIKeyMQDIAEGJGQJJRS-UHFFFAOYSA-N
MW419.53 g/mol
LogP5.48
Rot. Bonds4

About 2-cyclohexa-1,5-dien-1-yl-6-[4-(4,6-dimethylpyrimidin-2-yl)phenyl]-4-phenyl-1,4-dihydro-1,3,5-triazine

2-cyclohexa-1,5-dien-1-yl-6-[4-(4,6-dimethylpyrimidin-2-yl)phenyl]-4-phenyl-1,4-dihydro-1,3,5-triazine (PubChem CID 130184267) has the molecular formula C27H25N5 and a molecular weight of 419.53 g/mol. Its IUPAC name is 2-cyclohexa-1,5-dien-1-yl-6-[4-(4,6-dimethylpyrimidin-2-yl)phenyl]-4-phenyl-1,4-dihydro-1,3,5-triazine.

Molecular Properties

Compound Name2-cyclohexa-1,5-dien-1-yl-6-[4-(4,6-dimethylpyrimidin-2-yl)phenyl]-4-phenyl-1,4-dihydro-1,3,5-triazine
PubChem CID130184267
Molecular FormulaC27H25N5
Molecular Weight419.53 g/mol
Exact Mass419.21
IUPAC Name2-cyclohexa-1,5-dien-1-yl-6-[4-(4,6-dimethylpyrimidin-2-yl)phenyl]-4-phenyl-1,4-dihydro-1,3,5-triazine
SMILESCc1cc(C)nc(-c2ccc(C3=NC(c4ccccc4)N=C(C4=CCCC=C4)N3)cc2)n1
InChIInChI=1S/C27H25N5/c1-18-17-19(2)29-24(28-18)22-13-15-23(16-14-22)27-31-25(20-9-5-3-6-10-20)30-26(32-27)21-11-7-4-8-12-21/h3,5-7,9-17,25H,4,8H2,1-2H3,(H,30,31,32)
InChIKeyMQDIAEGJGQJJRS-UHFFFAOYSA-N
XLogP5.48
TPSA62.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.53
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-cyclohexa-1,3-dien-1-yl-2-cyclohexa-1,5-dien-1-yl-6-[4-(4,6-dimethyl-2-pyridinyl)phenyl]-1,4-dihydro-1,3,5-triazine
CID 170228215
2-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-(4-methylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 144569103
4-[3-[(2E,4Z)-6-(4,6-dimethylpyrimidin-2-yl)hepta-2,4,6-trien-3-yl]phenyl]-2-[3-[4-(4,6-dimethylpyrimidin-2-yl)phenyl]phenyl]-6-phenyl-1,4-dihydro-1,3,5-triazine
CID 130184171
2-cyclohexa-1,5-dien-1-yl-4-[3-fluoranthen-3-yl-5-(4-pyridin-2-ylphenyl)phenyl]-6-phenyl-1,4-dihydro-1,3,5-triazine
CID 144775582
2-(3-cyclohexa-1,5-dien-1-yl-5-phenylphenyl)-6-phenyl-1,4-dihydro-1,3,5-triazin-4-amine
CID 146428635
2-cyclohexa-1,5-dien-1-yl-6-dibenzothiophen-1-yl-4-(7-dibenzothiophen-4-yldibenzothiophen-3-yl)-1,4-dihydro-1,3,5-triazine
CID 167044861
2-(4-bromophenyl)-4,6-diphenyl-1,4-dihydro-1,3,5-triazine
CID 122477886
2-naphtho[2,1-b][1]benzofuran-9-yl-4,6-diphenyl-1,4-dihydro-1,3,5-triazine
CID 156549192
2-[4-(4-chlorophenyl)phenyl]-4,6-diphenyl-1,4-dihydro-1,3,5-triazine
CID 129197599
6-[4-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]-1-methylisoquinoline
CID 130181078
4,6-dimethyl-2-phenylpyrimidine;methane
CID 159318650
4-[3-[2-cyclohexa-1,5-dien-1-yl-6-(2-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]-9-dibenzothiophen-2-ylcarbazole
CID 139556427

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-1,5-dien-1-yl-6-[4-(4,6-dimethylpyrimidin-2-yl)phenyl]-4-phenyl-1,4-dihydro-1,3,5-triazine?
The IUPAC name of 2-cyclohexa-1,5-dien-1-yl-6-[4-(4,6-dimethylpyrimidin-2-yl)phenyl]-4-phenyl-1,4-dihydro-1,3,5-triazine (CID 130184267) is 2-cyclohexa-1,5-dien-1-yl-6-[4-(4,6-dimethylpyrimidin-2-yl)phenyl]-4-phenyl-1,4-dihydro-1,3,5-triazine.
What is the SMILES notation for 2-cyclohexa-1,5-dien-1-yl-6-[4-(4,6-dimethylpyrimidin-2-yl)phenyl]-4-phenyl-1,4-dihydro-1,3,5-triazine?
The canonical SMILES for 2-cyclohexa-1,5-dien-1-yl-6-[4-(4,6-dimethylpyrimidin-2-yl)phenyl]-4-phenyl-1,4-dihydro-1,3,5-triazine is Cc1cc(C)nc(-c2ccc(C3=NC(c4ccccc4)N=C(C4=CCCC=C4)N3)cc2)n1.
What is the InChIKey of 2-cyclohexa-1,5-dien-1-yl-6-[4-(4,6-dimethylpyrimidin-2-yl)phenyl]-4-phenyl-1,4-dihydro-1,3,5-triazine?
The InChIKey is MQDIAEGJGQJJRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5/c1-18-17-19(2)29-24(28-18)22-13-15-23(16-14-22)27-31-25(20-9-5-3-6-10-20)30-26(32-27)21-11-7-4-8-12-21/h3,5-7,9-17,25H,4,8H2,1-2H3,(H,30,31,32).
What are the key properties of 2-cyclohexa-1,5-dien-1-yl-6-[4-(4,6-dimethylpyrimidin-2-yl)phenyl]-4-phenyl-1,4-dihydro-1,3,5-triazine?
2-cyclohexa-1,5-dien-1-yl-6-[4-(4,6-dimethylpyrimidin-2-yl)phenyl]-4-phenyl-1,4-dihydro-1,3,5-triazine has a molecular weight of 419.53 g/mol, XLogP of 5.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-1,5-dien-1-yl-6-[4-(4,6-dimethylpyrimidin-2-yl)phenyl]-4-phenyl-1,4-dihydro-1,3,5-triazine is sourced from PubChem (CID 130184267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).