methyl 4-amino-5,5-dimethyl-6H-benzo[h]quinazoline-8-carboxylate

C16H17N3O2 — CID 162664978

IUPACmethyl 4-amino-5,5-dimethyl-6H-benzo[h]quinazoline-8-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CC(C)(C)c1c(N)ncnc1-2
InChIInChI=1S/C16H17N3O2/c1-16(2)7-10-6-9(15(20)21-3)4-5-11(10)13-12(16)14(17)19-8-18-13/h4-6,8H,7H2,1-3H3,(H2,17,18,19)
InChIKeyIBZKOVZOMXVHPL-UHFFFAOYSA-N
MW283.33 g/mol
LogP2.35
Rot. Bonds1

About methyl 4-amino-5,5-dimethyl-6H-benzo[h]quinazoline-8-carboxylate

methyl 4-amino-5,5-dimethyl-6H-benzo[h]quinazoline-8-carboxylate (PubChem CID 162664978) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is methyl 4-amino-5,5-dimethyl-6H-benzo[h]quinazoline-8-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-5,5-dimethyl-6H-benzo[h]quinazoline-8-carboxylate
PubChem CID162664978
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Namemethyl 4-amino-5,5-dimethyl-6H-benzo[h]quinazoline-8-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CC(C)(C)c1c(N)ncnc1-2
InChIInChI=1S/C16H17N3O2/c1-16(2)7-10-6-9(15(20)21-3)4-5-11(10)13-12(16)14(17)19-8-18-13/h4-6,8H,7H2,1-3H3,(H2,17,18,19)
InChIKeyIBZKOVZOMXVHPL-UHFFFAOYSA-N
XLogP2.35
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-5,5-dimethyl-6H-benzo[h]quinazoline-8-carboxylate?
The IUPAC name of methyl 4-amino-5,5-dimethyl-6H-benzo[h]quinazoline-8-carboxylate (CID 162664978) is methyl 4-amino-5,5-dimethyl-6H-benzo[h]quinazoline-8-carboxylate.
What is the SMILES notation for methyl 4-amino-5,5-dimethyl-6H-benzo[h]quinazoline-8-carboxylate?
The canonical SMILES for methyl 4-amino-5,5-dimethyl-6H-benzo[h]quinazoline-8-carboxylate is COC(=O)c1ccc2c(c1)CC(C)(C)c1c(N)ncnc1-2.
What is the InChIKey of methyl 4-amino-5,5-dimethyl-6H-benzo[h]quinazoline-8-carboxylate?
The InChIKey is IBZKOVZOMXVHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-16(2)7-10-6-9(15(20)21-3)4-5-11(10)13-12(16)14(17)19-8-18-13/h4-6,8H,7H2,1-3H3,(H2,17,18,19).
What are the key properties of methyl 4-amino-5,5-dimethyl-6H-benzo[h]quinazoline-8-carboxylate?
methyl 4-amino-5,5-dimethyl-6H-benzo[h]quinazoline-8-carboxylate has a molecular weight of 283.33 g/mol, XLogP of 2.35, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-5,5-dimethyl-6H-benzo[h]quinazoline-8-carboxylate is sourced from PubChem (CID 162664978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).