4-(3,5-dimethylphenyl)-2-[4-[6-(4-methylphenyl)-2-pyridinyl]butyl]-7-propan-2-ylquinazoline

C35H37N3 — CID 155607504

IUPAC4-(3,5-dimethylphenyl)-2-[4-[6-(4-methylphenyl)-2-pyridinyl]butyl]-7-propan-2-ylquinazoline
SMILESCc1ccc(-c2cccc(CCCCc3nc(-c4cc(C)cc(C)c4)c4ccc(C(C)C)cc4n3)n2)cc1
InChIInChI=1S/C35H37N3/c1-23(2)28-17-18-31-33(22-28)37-34(38-35(31)29-20-25(4)19-26(5)21-29)12-7-6-9-30-10-8-11-32(36-30)27-15-13-24(3)14-16-27/h8,10-11,13-23H,6-7,9,12H2,1-5H3
InChIKeyFWHZYHOYOXNCCI-UHFFFAOYSA-N
MW499.70 g/mol
LogP8.97
Rot. Bonds8

About 4-(3,5-dimethylphenyl)-2-[4-[6-(4-methylphenyl)-2-pyridinyl]butyl]-7-propan-2-ylquinazoline

4-(3,5-dimethylphenyl)-2-[4-[6-(4-methylphenyl)-2-pyridinyl]butyl]-7-propan-2-ylquinazoline (PubChem CID 155607504) has the molecular formula C35H37N3 and a molecular weight of 499.70 g/mol. Its IUPAC name is 4-(3,5-dimethylphenyl)-2-[4-[6-(4-methylphenyl)-2-pyridinyl]butyl]-7-propan-2-ylquinazoline.

Molecular Properties

Compound Name4-(3,5-dimethylphenyl)-2-[4-[6-(4-methylphenyl)-2-pyridinyl]butyl]-7-propan-2-ylquinazoline
PubChem CID155607504
Molecular FormulaC35H37N3
Molecular Weight499.70 g/mol
Exact Mass499.30
IUPAC Name4-(3,5-dimethylphenyl)-2-[4-[6-(4-methylphenyl)-2-pyridinyl]butyl]-7-propan-2-ylquinazoline
SMILESCc1ccc(-c2cccc(CCCCc3nc(-c4cc(C)cc(C)c4)c4ccc(C(C)C)cc4n3)n2)cc1
InChIInChI=1S/C35H37N3/c1-23(2)28-17-18-31-33(22-28)37-34(38-35(31)29-20-25(4)19-26(5)21-29)12-7-6-9-30-10-8-11-32(36-30)27-15-13-24(3)14-16-27/h8,10-11,13-23H,6-7,9,12H2,1-5H3
InChIKeyFWHZYHOYOXNCCI-UHFFFAOYSA-N
XLogP8.97
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.70
LogP ≤ 58.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(3,5-dimethylphenyl)-7-propan-2-ylquinazoline
CID 138464518
CID 174030221
CID 174030221
1-(3,5-dimethylphenyl)-4-[4-(6-phenyl-3-pyridinyl)butyl]-6-propan-2-ylisoquinoline
CID 155607540
2-[3-bromo-5-(6-octyl-2-pyridinyl)phenyl]-6-octylpyridine
CID 163215048
2-(3,5-dimethylphenyl)-5-(3,3,3-trifluoropropyl)quinoline
CID 121266831
2-[6-(3-methylphenyl)-2-pyridinyl]ethanol
CID 117001692
7-chloro-2-(3,5-dimethylphenyl)quinoline;2-(3,5-dimethylphenyl)-7-(4-propan-2-ylphenyl)quinoline
CID 174996631
5-(cyclopentylmethyl)-2-(3,5-dimethylphenyl)quinoline
CID 138464224
1,3-dimethyl-5-(4-propan-2-ylphenyl)benzene
CID 123198659
2-[6-(4-methylphenyl)-2-pyridinyl]acetonitrile
CID 117001971
4-(3,5-dimethylphenyl)-9-methyl-2-propan-2-ylbenzo[h]quinazoline
CID 162692647
3-hexyl-1-(4-methylphenyl)isoquinoline
CID 139263476

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylphenyl)-2-[4-[6-(4-methylphenyl)-2-pyridinyl]butyl]-7-propan-2-ylquinazoline?
The IUPAC name of 4-(3,5-dimethylphenyl)-2-[4-[6-(4-methylphenyl)-2-pyridinyl]butyl]-7-propan-2-ylquinazoline (CID 155607504) is 4-(3,5-dimethylphenyl)-2-[4-[6-(4-methylphenyl)-2-pyridinyl]butyl]-7-propan-2-ylquinazoline.
What is the SMILES notation for 4-(3,5-dimethylphenyl)-2-[4-[6-(4-methylphenyl)-2-pyridinyl]butyl]-7-propan-2-ylquinazoline?
The canonical SMILES for 4-(3,5-dimethylphenyl)-2-[4-[6-(4-methylphenyl)-2-pyridinyl]butyl]-7-propan-2-ylquinazoline is Cc1ccc(-c2cccc(CCCCc3nc(-c4cc(C)cc(C)c4)c4ccc(C(C)C)cc4n3)n2)cc1.
What is the InChIKey of 4-(3,5-dimethylphenyl)-2-[4-[6-(4-methylphenyl)-2-pyridinyl]butyl]-7-propan-2-ylquinazoline?
The InChIKey is FWHZYHOYOXNCCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N3/c1-23(2)28-17-18-31-33(22-28)37-34(38-35(31)29-20-25(4)19-26(5)21-29)12-7-6-9-30-10-8-11-32(36-30)27-15-13-24(3)14-16-27/h8,10-11,13-23H,6-7,9,12H2,1-5H3.
What are the key properties of 4-(3,5-dimethylphenyl)-2-[4-[6-(4-methylphenyl)-2-pyridinyl]butyl]-7-propan-2-ylquinazoline?
4-(3,5-dimethylphenyl)-2-[4-[6-(4-methylphenyl)-2-pyridinyl]butyl]-7-propan-2-ylquinazoline has a molecular weight of 499.70 g/mol, XLogP of 8.97, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethylphenyl)-2-[4-[6-(4-methylphenyl)-2-pyridinyl]butyl]-7-propan-2-ylquinazoline is sourced from PubChem (CID 155607504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).