6-(2-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-5,6-dihydrobenzo[h]quinazolin-2-amine

C27H24ClN3O2 — CID 59490051

IUPAC6-(2-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-5,6-dihydrobenzo[h]quinazolin-2-amine
SMILESCOc1ccc(CNc2ncc3c(n2)-c2ccccc2C(c2ccccc2Cl)C3)cc1OC
InChIInChI=1S/C27H24ClN3O2/c1-32-24-12-11-17(13-25(24)33-2)15-29-27-30-16-18-14-22(20-8-5-6-10-23(20)28)19-7-3-4-9-21(19)26(18)31-27/h3-13,16,22H,14-15H2,1-2H3,(H,29,30,31)
InChIKeyUMRFLYHPJGDVLU-UHFFFAOYSA-N
MW457.96 g/mol
LogP6.11
Rot. Bonds6

About 6-(2-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-5,6-dihydrobenzo[h]quinazolin-2-amine

6-(2-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-5,6-dihydrobenzo[h]quinazolin-2-amine (PubChem CID 59490051) has the molecular formula C27H24ClN3O2 and a molecular weight of 457.96 g/mol. Its IUPAC name is 6-(2-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-5,6-dihydrobenzo[h]quinazolin-2-amine.

Molecular Properties

Compound Name6-(2-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-5,6-dihydrobenzo[h]quinazolin-2-amine
PubChem CID59490051
Molecular FormulaC27H24ClN3O2
Molecular Weight457.96 g/mol
Exact Mass457.16
IUPAC Name6-(2-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-5,6-dihydrobenzo[h]quinazolin-2-amine
SMILESCOc1ccc(CNc2ncc3c(n2)-c2ccccc2C(c2ccccc2Cl)C3)cc1OC
InChIInChI=1S/C27H24ClN3O2/c1-32-24-12-11-17(13-25(24)33-2)15-29-27-30-16-18-14-22(20-8-5-6-10-23(20)28)19-7-3-4-9-21(19)26(18)31-27/h3-13,16,22H,14-15H2,1-2H3,(H,29,30,31)
InChIKeyUMRFLYHPJGDVLU-UHFFFAOYSA-N
XLogP6.11
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.96
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[4-(2,4-Dichloro-phenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-ylmethyl]-pyrimidine-2,4-diamine
CID 11102571
N-(1,3-benzodioxol-5-ylmethyl)-6-(2-chlorophenyl)-4-quinazolinamine
CID 44142059
(6aR,12aS)-2-methoxy-7,7,12a-trimethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazolin-9-amine
CID 137644881
5-(4-Chlorophenyl)-4-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine
CID 172450737
6-(4-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]-5,6-dihydrobenzo[h]quinazolin-2-amine
CID 59489632
6-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-5,6-dihydrobenzo[h]quinazolin-2-amine
CID 59490012
N-[(3,4-dimethoxyphenyl)methyl]-6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine
CID 59490057
N-[(3,4-dimethoxyphenyl)methyl]-6-(4-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine
CID 59490195
6-(2-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]-5,6-dihydrobenzo[h]quinazolin-2-amine
CID 59490208
6-(2-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-5,6-dihydrobenzo[h]quinazolin-2-amine
CID 59490298
N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(4-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine
CID 59490338
9-chloro-7-(2,6-difluorophenyl)-2-[1-(3,4-dimethoxyphenyl)ethenyl]-6,7-dihydro-5H-pyrimido[5,4-d][2]benzazepine
CID 149345685

Frequently Asked Questions

What is the IUPAC name of 6-(2-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-5,6-dihydrobenzo[h]quinazolin-2-amine?
The IUPAC name of 6-(2-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-5,6-dihydrobenzo[h]quinazolin-2-amine (CID 59490051) is 6-(2-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-5,6-dihydrobenzo[h]quinazolin-2-amine.
What is the SMILES notation for 6-(2-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-5,6-dihydrobenzo[h]quinazolin-2-amine?
The canonical SMILES for 6-(2-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-5,6-dihydrobenzo[h]quinazolin-2-amine is COc1ccc(CNc2ncc3c(n2)-c2ccccc2C(c2ccccc2Cl)C3)cc1OC.
What is the InChIKey of 6-(2-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-5,6-dihydrobenzo[h]quinazolin-2-amine?
The InChIKey is UMRFLYHPJGDVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN3O2/c1-32-24-12-11-17(13-25(24)33-2)15-29-27-30-16-18-14-22(20-8-5-6-10-23(20)28)19-7-3-4-9-21(19)26(18)31-27/h3-13,16,22H,14-15H2,1-2H3,(H,29,30,31).
What are the key properties of 6-(2-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-5,6-dihydrobenzo[h]quinazolin-2-amine?
6-(2-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-5,6-dihydrobenzo[h]quinazolin-2-amine has a molecular weight of 457.96 g/mol, XLogP of 6.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-5,6-dihydrobenzo[h]quinazolin-2-amine is sourced from PubChem (CID 59490051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).