8-chloro-3-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-amine

C22H22ClN5O3 — CID 42864408

IUPAC8-chloro-3-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-amine
SMILESCOc1ccc(-c2nnc3c4ccc(Cl)cc4nc(NCC4CCCO4)n23)cc1OC
InChIInChI=1S/C22H22ClN5O3/c1-29-18-8-5-13(10-19(18)30-2)20-26-27-21-16-7-6-14(23)11-17(16)25-22(28(20)21)24-12-15-4-3-9-31-15/h5-8,10-11,15H,3-4,9,12H2,1-2H3,(H,24,25)
InChIKeyOAQRNZUCXPNSGE-UHFFFAOYSA-N
MW439.90 g/mol
LogP4.21
Rot. Bonds6

About 8-chloro-3-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-amine

8-chloro-3-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-amine (PubChem CID 42864408) has the molecular formula C22H22ClN5O3 and a molecular weight of 439.90 g/mol. Its IUPAC name is 8-chloro-3-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-amine.

Molecular Properties

Compound Name8-chloro-3-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-amine
PubChem CID42864408
Molecular FormulaC22H22ClN5O3
Molecular Weight439.90 g/mol
Exact Mass439.14
IUPAC Name8-chloro-3-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-amine
SMILESCOc1ccc(-c2nnc3c4ccc(Cl)cc4nc(NCC4CCCO4)n23)cc1OC
InChIInChI=1S/C22H22ClN5O3/c1-29-18-8-5-13(10-19(18)30-2)20-26-27-21-16-7-6-14(23)11-17(16)25-22(28(20)21)24-12-15-4-3-9-31-15/h5-8,10-11,15H,3-4,9,12H2,1-2H3,(H,24,25)
InChIKeyOAQRNZUCXPNSGE-UHFFFAOYSA-N
XLogP4.21
TPSA82.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.90
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 8-chloro-3-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-amine with MolForge

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Related Compounds

3-(3-methoxyphenyl)-9-methyl-N-(oxolan-2-ylmethyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-amine
CID 42864468
6,7-dimethoxy-2-(3-methylphenyl)-N-(oxolan-2-ylmethyl)quinazolin-4-amine
CID 117090820
7-chloro-2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-N-(oxolan-2-ylmethyl)quinazolin-4-amine
CID 45192151
5-(6,7-dimethoxy-4-methylquinolin-2-yl)-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
CID 169416582
N-(oxolan-2-ylmethyl)-6-(3,4,5-trimethoxyphenyl)quinazolin-4-amine
CID 44968192
7-chloro-2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one
CID 135749196
2-(4-chlorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-amine
CID 715619
2-(3-chlorophenyl)-6-methyl-N-(oxolan-2-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 110431147
6-chloro-N-(oxolan-2-ylmethyl)cinnolin-4-amine
CID 75537562
7-chloro-2-[(4-methylphenyl)methylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
CID 7739354
N-[(5-chloro-2-methoxyphenyl)methyl]-2-[(2S)-oxolan-2-yl]acetamide
CID 94029080
4-N-(4-chloro-2-methylphenyl)-2-methyl-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine
CID 112870102

Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-amine?
The IUPAC name of 8-chloro-3-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-amine (CID 42864408) is 8-chloro-3-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-amine.
What is the SMILES notation for 8-chloro-3-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-amine?
The canonical SMILES for 8-chloro-3-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-amine is COc1ccc(-c2nnc3c4ccc(Cl)cc4nc(NCC4CCCO4)n23)cc1OC.
What is the InChIKey of 8-chloro-3-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-amine?
The InChIKey is OAQRNZUCXPNSGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O3/c1-29-18-8-5-13(10-19(18)30-2)20-26-27-21-16-7-6-14(23)11-17(16)25-22(28(20)21)24-12-15-4-3-9-31-15/h5-8,10-11,15H,3-4,9,12H2,1-2H3,(H,24,25).
What are the key properties of 8-chloro-3-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-amine?
8-chloro-3-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-amine has a molecular weight of 439.90 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-amine is sourced from PubChem (CID 42864408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).