6-bromo-8-[2,6-dimethyl-4-[(E)-pent-1-enyl]phenyl]-2-N-(4-propylphenyl)quinazoline-2,4-diamine

C30H33BrN4 — CID 139376464

IUPAC6-bromo-8-[2,6-dimethyl-4-[(E)-pent-1-enyl]phenyl]-2-N-(4-propylphenyl)quinazoline-2,4-diamine
SMILESCCC/C=C/c1cc(C)c(-c2cc(Br)cc3c(N)nc(Nc4ccc(CCC)cc4)nc23)c(C)c1
InChIInChI=1S/C30H33BrN4/c1-5-7-8-10-22-15-19(3)27(20(4)16-22)25-17-23(31)18-26-28(25)34-30(35-29(26)32)33-24-13-11-21(9-6-2)12-14-24/h8,10-18H,5-7,9H2,1-4H3,(H3,32,33,34,35)/b10-8+
InChIKeyFGIPQMQYSYYRKM-CSKARUKUSA-N
MW529.53 g/mol
LogP8.77
Rot. Bonds8

About 6-bromo-8-[2,6-dimethyl-4-[(E)-pent-1-enyl]phenyl]-2-N-(4-propylphenyl)quinazoline-2,4-diamine

6-bromo-8-[2,6-dimethyl-4-[(E)-pent-1-enyl]phenyl]-2-N-(4-propylphenyl)quinazoline-2,4-diamine (PubChem CID 139376464) has the molecular formula C30H33BrN4 and a molecular weight of 529.53 g/mol. Its IUPAC name is 6-bromo-8-[2,6-dimethyl-4-[(E)-pent-1-enyl]phenyl]-2-N-(4-propylphenyl)quinazoline-2,4-diamine.

Molecular Properties

Compound Name6-bromo-8-[2,6-dimethyl-4-[(E)-pent-1-enyl]phenyl]-2-N-(4-propylphenyl)quinazoline-2,4-diamine
PubChem CID139376464
Molecular FormulaC30H33BrN4
Molecular Weight529.53 g/mol
Exact Mass528.19
IUPAC Name6-bromo-8-[2,6-dimethyl-4-[(E)-pent-1-enyl]phenyl]-2-N-(4-propylphenyl)quinazoline-2,4-diamine
SMILESCCC/C=C/c1cc(C)c(-c2cc(Br)cc3c(N)nc(Nc4ccc(CCC)cc4)nc23)c(C)c1
InChIInChI=1S/C30H33BrN4/c1-5-7-8-10-22-15-19(3)27(20(4)16-22)25-17-23(31)18-26-28(25)34-30(35-29(26)32)33-24-13-11-21(9-6-2)12-14-24/h8,10-18H,5-7,9H2,1-4H3,(H3,32,33,34,35)/b10-8+
InChIKeyFGIPQMQYSYYRKM-CSKARUKUSA-N
XLogP8.77
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.53
LogP ≤ 58.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-8-[2,6-dimethyl-4-[(E)-pent-1-enyl]phenyl]-2-N-(4-propylphenyl)quinazoline-2,4-diamine?
The IUPAC name of 6-bromo-8-[2,6-dimethyl-4-[(E)-pent-1-enyl]phenyl]-2-N-(4-propylphenyl)quinazoline-2,4-diamine (CID 139376464) is 6-bromo-8-[2,6-dimethyl-4-[(E)-pent-1-enyl]phenyl]-2-N-(4-propylphenyl)quinazoline-2,4-diamine.
What is the SMILES notation for 6-bromo-8-[2,6-dimethyl-4-[(E)-pent-1-enyl]phenyl]-2-N-(4-propylphenyl)quinazoline-2,4-diamine?
The canonical SMILES for 6-bromo-8-[2,6-dimethyl-4-[(E)-pent-1-enyl]phenyl]-2-N-(4-propylphenyl)quinazoline-2,4-diamine is CCC/C=C/c1cc(C)c(-c2cc(Br)cc3c(N)nc(Nc4ccc(CCC)cc4)nc23)c(C)c1.
What is the InChIKey of 6-bromo-8-[2,6-dimethyl-4-[(E)-pent-1-enyl]phenyl]-2-N-(4-propylphenyl)quinazoline-2,4-diamine?
The InChIKey is FGIPQMQYSYYRKM-CSKARUKUSA-N. The full InChI is InChI=1S/C30H33BrN4/c1-5-7-8-10-22-15-19(3)27(20(4)16-22)25-17-23(31)18-26-28(25)34-30(35-29(26)32)33-24-13-11-21(9-6-2)12-14-24/h8,10-18H,5-7,9H2,1-4H3,(H3,32,33,34,35)/b10-8+.
What are the key properties of 6-bromo-8-[2,6-dimethyl-4-[(E)-pent-1-enyl]phenyl]-2-N-(4-propylphenyl)quinazoline-2,4-diamine?
6-bromo-8-[2,6-dimethyl-4-[(E)-pent-1-enyl]phenyl]-2-N-(4-propylphenyl)quinazoline-2,4-diamine has a molecular weight of 529.53 g/mol, XLogP of 8.77, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-8-[2,6-dimethyl-4-[(E)-pent-1-enyl]phenyl]-2-N-(4-propylphenyl)quinazoline-2,4-diamine is sourced from PubChem (CID 139376464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).