8-[2,6-dimethyl-4-[(E)-pent-1-enyl]phenyl]-N-(4-methylphenyl)quinazolin-2-amine

C28H29N3 — CID 139376721

IUPAC8-[2,6-dimethyl-4-[(E)-pent-1-enyl]phenyl]-N-(4-methylphenyl)quinazolin-2-amine
SMILESCCC/C=C/c1cc(C)c(-c2cccc3cnc(Nc4ccc(C)cc4)nc23)c(C)c1
InChIInChI=1S/C28H29N3/c1-5-6-7-9-22-16-20(3)26(21(4)17-22)25-11-8-10-23-18-29-28(31-27(23)25)30-24-14-12-19(2)13-15-24/h7-18H,5-6H2,1-4H3,(H,29,30,31)/b9-7+
InChIKeyFFOFDWSQSQAQCI-VQHVLOKHSA-N
MW407.56 g/mol
LogP7.78
Rot. Bonds6

About 8-[2,6-dimethyl-4-[(E)-pent-1-enyl]phenyl]-N-(4-methylphenyl)quinazolin-2-amine

8-[2,6-dimethyl-4-[(E)-pent-1-enyl]phenyl]-N-(4-methylphenyl)quinazolin-2-amine (PubChem CID 139376721) has the molecular formula C28H29N3 and a molecular weight of 407.56 g/mol. Its IUPAC name is 8-[2,6-dimethyl-4-[(E)-pent-1-enyl]phenyl]-N-(4-methylphenyl)quinazolin-2-amine.

Molecular Properties

Compound Name8-[2,6-dimethyl-4-[(E)-pent-1-enyl]phenyl]-N-(4-methylphenyl)quinazolin-2-amine
PubChem CID139376721
Molecular FormulaC28H29N3
Molecular Weight407.56 g/mol
Exact Mass407.24
IUPAC Name8-[2,6-dimethyl-4-[(E)-pent-1-enyl]phenyl]-N-(4-methylphenyl)quinazolin-2-amine
SMILESCCC/C=C/c1cc(C)c(-c2cccc3cnc(Nc4ccc(C)cc4)nc23)c(C)c1
InChIInChI=1S/C28H29N3/c1-5-6-7-9-22-16-20(3)26(21(4)17-22)25-11-8-10-23-18-29-28(31-27(23)25)30-24-14-12-19(2)13-15-24/h7-18H,5-6H2,1-4H3,(H,29,30,31)/b9-7+
InChIKeyFFOFDWSQSQAQCI-VQHVLOKHSA-N
XLogP7.78
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.56
LogP ≤ 57.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-[2,6-dimethyl-4-[(E)-pent-1-enyl]phenyl]-N-(4-methylphenyl)quinazolin-2-amine?
The IUPAC name of 8-[2,6-dimethyl-4-[(E)-pent-1-enyl]phenyl]-N-(4-methylphenyl)quinazolin-2-amine (CID 139376721) is 8-[2,6-dimethyl-4-[(E)-pent-1-enyl]phenyl]-N-(4-methylphenyl)quinazolin-2-amine.
What is the SMILES notation for 8-[2,6-dimethyl-4-[(E)-pent-1-enyl]phenyl]-N-(4-methylphenyl)quinazolin-2-amine?
The canonical SMILES for 8-[2,6-dimethyl-4-[(E)-pent-1-enyl]phenyl]-N-(4-methylphenyl)quinazolin-2-amine is CCC/C=C/c1cc(C)c(-c2cccc3cnc(Nc4ccc(C)cc4)nc23)c(C)c1.
What is the InChIKey of 8-[2,6-dimethyl-4-[(E)-pent-1-enyl]phenyl]-N-(4-methylphenyl)quinazolin-2-amine?
The InChIKey is FFOFDWSQSQAQCI-VQHVLOKHSA-N. The full InChI is InChI=1S/C28H29N3/c1-5-6-7-9-22-16-20(3)26(21(4)17-22)25-11-8-10-23-18-29-28(31-27(23)25)30-24-14-12-19(2)13-15-24/h7-18H,5-6H2,1-4H3,(H,29,30,31)/b9-7+.
What are the key properties of 8-[2,6-dimethyl-4-[(E)-pent-1-enyl]phenyl]-N-(4-methylphenyl)quinazolin-2-amine?
8-[2,6-dimethyl-4-[(E)-pent-1-enyl]phenyl]-N-(4-methylphenyl)quinazolin-2-amine has a molecular weight of 407.56 g/mol, XLogP of 7.78, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2,6-dimethyl-4-[(E)-pent-1-enyl]phenyl]-N-(4-methylphenyl)quinazolin-2-amine is sourced from PubChem (CID 139376721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).