N-cyclohexyl-3-(2-methoxyphenyl)-N,9-dimethyl-[1,2,4]triazolo[4,3-c]quinazolin-5-amine

C24H27N5O — CID 46063412

IUPACN-cyclohexyl-3-(2-methoxyphenyl)-N,9-dimethyl-[1,2,4]triazolo[4,3-c]quinazolin-5-amine
SMILESCOc1ccccc1-c1nnc2c3cc(C)ccc3nc(N(C)C3CCCCC3)n12
InChIInChI=1S/C24H27N5O/c1-16-13-14-20-19(15-16)23-27-26-22(18-11-7-8-12-21(18)30-3)29(23)24(25-20)28(2)17-9-5-4-6-10-17/h7-8,11-15,17H,4-6,9-10H2,1-3H3
InChIKeyOFZJAXLGEOXYAE-UHFFFAOYSA-N
MW401.51 g/mol
LogP5.03
Rot. Bonds4

About N-cyclohexyl-3-(2-methoxyphenyl)-N,9-dimethyl-[1,2,4]triazolo[4,3-c]quinazolin-5-amine

N-cyclohexyl-3-(2-methoxyphenyl)-N,9-dimethyl-[1,2,4]triazolo[4,3-c]quinazolin-5-amine (PubChem CID 46063412) has the molecular formula C24H27N5O and a molecular weight of 401.51 g/mol. Its IUPAC name is N-cyclohexyl-3-(2-methoxyphenyl)-N,9-dimethyl-[1,2,4]triazolo[4,3-c]quinazolin-5-amine.

Molecular Properties

Compound NameN-cyclohexyl-3-(2-methoxyphenyl)-N,9-dimethyl-[1,2,4]triazolo[4,3-c]quinazolin-5-amine
PubChem CID46063412
Molecular FormulaC24H27N5O
Molecular Weight401.51 g/mol
Exact Mass401.22
IUPAC NameN-cyclohexyl-3-(2-methoxyphenyl)-N,9-dimethyl-[1,2,4]triazolo[4,3-c]quinazolin-5-amine
SMILESCOc1ccccc1-c1nnc2c3cc(C)ccc3nc(N(C)C3CCCCC3)n12
InChIInChI=1S/C24H27N5O/c1-16-13-14-20-19(15-16)23-27-26-22(18-11-7-8-12-21(18)30-3)29(23)24(25-20)28(2)17-9-5-4-6-10-17/h7-8,11-15,17H,4-6,9-10H2,1-3H3
InChIKeyOFZJAXLGEOXYAE-UHFFFAOYSA-N
XLogP5.03
TPSA55.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.51
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-3-(2-methoxyphenyl)-N,9-dimethyl-[1,2,4]triazolo[4,3-c]quinazolin-5-amine?
The IUPAC name of N-cyclohexyl-3-(2-methoxyphenyl)-N,9-dimethyl-[1,2,4]triazolo[4,3-c]quinazolin-5-amine (CID 46063412) is N-cyclohexyl-3-(2-methoxyphenyl)-N,9-dimethyl-[1,2,4]triazolo[4,3-c]quinazolin-5-amine.
What is the SMILES notation for N-cyclohexyl-3-(2-methoxyphenyl)-N,9-dimethyl-[1,2,4]triazolo[4,3-c]quinazolin-5-amine?
The canonical SMILES for N-cyclohexyl-3-(2-methoxyphenyl)-N,9-dimethyl-[1,2,4]triazolo[4,3-c]quinazolin-5-amine is COc1ccccc1-c1nnc2c3cc(C)ccc3nc(N(C)C3CCCCC3)n12.
What is the InChIKey of N-cyclohexyl-3-(2-methoxyphenyl)-N,9-dimethyl-[1,2,4]triazolo[4,3-c]quinazolin-5-amine?
The InChIKey is OFZJAXLGEOXYAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O/c1-16-13-14-20-19(15-16)23-27-26-22(18-11-7-8-12-21(18)30-3)29(23)24(25-20)28(2)17-9-5-4-6-10-17/h7-8,11-15,17H,4-6,9-10H2,1-3H3.
What are the key properties of N-cyclohexyl-3-(2-methoxyphenyl)-N,9-dimethyl-[1,2,4]triazolo[4,3-c]quinazolin-5-amine?
N-cyclohexyl-3-(2-methoxyphenyl)-N,9-dimethyl-[1,2,4]triazolo[4,3-c]quinazolin-5-amine has a molecular weight of 401.51 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-3-(2-methoxyphenyl)-N,9-dimethyl-[1,2,4]triazolo[4,3-c]quinazolin-5-amine is sourced from PubChem (CID 46063412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).