4-[[(1S,2R)-2-[(1-amino-2-methoxyethylidene)amino]cyclohexyl]amino]-6-methyl-N-(2-methylpropyl)quinazoline-2-carboxamide;dihydrochloride

C23H36Cl2N6O2 — CID 68694922

IUPAC4-[[(1S,2R)-2-[(1-amino-2-methoxyethylidene)amino]cyclohexyl]amino]-6-methyl-N-(2-methylpropyl)quinazoline-2-carboxamide;dihydrochloride
SMILESCOC/C(N)=N\[C@@H]1CCCC[C@@H]1Nc1nc(C(=O)NCC(C)C)nc2ccc(C)cc12.Cl.Cl
InChIInChI=1S/C23H34N6O2.2ClH/c1-14(2)12-25-23(30)22-27-17-10-9-15(3)11-16(17)21(29-22)28-19-8-6-5-7-18(19)26-20(24)13-31-4;;/h9-11,14,18-19H,5-8,12-13H2,1-4H3,(H2,24,26)(H,25,30)(H,27,28,29);2*1H/t18-,19+;;/m1../s1
InChIKeyRWQJWCFWBXXWLP-QNCHGCKQSA-N
MW499.49 g/mol
LogP3.89
Rot. Bonds8

About 4-[[(1S,2R)-2-[(1-amino-2-methoxyethylidene)amino]cyclohexyl]amino]-6-methyl-N-(2-methylpropyl)quinazoline-2-carboxamide;dihydrochloride

4-[[(1S,2R)-2-[(1-amino-2-methoxyethylidene)amino]cyclohexyl]amino]-6-methyl-N-(2-methylpropyl)quinazoline-2-carboxamide;dihydrochloride (PubChem CID 68694922) has the molecular formula C23H36Cl2N6O2 and a molecular weight of 499.49 g/mol. Its IUPAC name is 4-[[(1S,2R)-2-[(1-amino-2-methoxyethylidene)amino]cyclohexyl]amino]-6-methyl-N-(2-methylpropyl)quinazoline-2-carboxamide;dihydrochloride.

Molecular Properties

Compound Name4-[[(1S,2R)-2-[(1-amino-2-methoxyethylidene)amino]cyclohexyl]amino]-6-methyl-N-(2-methylpropyl)quinazoline-2-carboxamide;dihydrochloride
PubChem CID68694922
Molecular FormulaC23H36Cl2N6O2
Molecular Weight499.49 g/mol
Exact Mass498.23
IUPAC Name4-[[(1S,2R)-2-[(1-amino-2-methoxyethylidene)amino]cyclohexyl]amino]-6-methyl-N-(2-methylpropyl)quinazoline-2-carboxamide;dihydrochloride
SMILESCOC/C(N)=N\[C@@H]1CCCC[C@@H]1Nc1nc(C(=O)NCC(C)C)nc2ccc(C)cc12.Cl.Cl
InChIInChI=1S/C23H34N6O2.2ClH/c1-14(2)12-25-23(30)22-27-17-10-9-15(3)11-16(17)21(29-22)28-19-8-6-5-7-18(19)26-20(24)13-31-4;;/h9-11,14,18-19H,5-8,12-13H2,1-4H3,(H2,24,26)(H,25,30)(H,27,28,29);2*1H/t18-,19+;;/m1../s1
InChIKeyRWQJWCFWBXXWLP-QNCHGCKQSA-N
XLogP3.89
TPSA114.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.49
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,2R)-2-[(1-amino-2-methoxyethylidene)amino]cyclohexyl]amino]-6-methyl-N-(2-methylpropyl)quinazoline-2-carboxamide;dihydrochloride?
The IUPAC name of 4-[[(1S,2R)-2-[(1-amino-2-methoxyethylidene)amino]cyclohexyl]amino]-6-methyl-N-(2-methylpropyl)quinazoline-2-carboxamide;dihydrochloride (CID 68694922) is 4-[[(1S,2R)-2-[(1-amino-2-methoxyethylidene)amino]cyclohexyl]amino]-6-methyl-N-(2-methylpropyl)quinazoline-2-carboxamide;dihydrochloride.
What is the SMILES notation for 4-[[(1S,2R)-2-[(1-amino-2-methoxyethylidene)amino]cyclohexyl]amino]-6-methyl-N-(2-methylpropyl)quinazoline-2-carboxamide;dihydrochloride?
The canonical SMILES for 4-[[(1S,2R)-2-[(1-amino-2-methoxyethylidene)amino]cyclohexyl]amino]-6-methyl-N-(2-methylpropyl)quinazoline-2-carboxamide;dihydrochloride is COC/C(N)=N\[C@@H]1CCCC[C@@H]1Nc1nc(C(=O)NCC(C)C)nc2ccc(C)cc12.Cl.Cl.
What is the InChIKey of 4-[[(1S,2R)-2-[(1-amino-2-methoxyethylidene)amino]cyclohexyl]amino]-6-methyl-N-(2-methylpropyl)quinazoline-2-carboxamide;dihydrochloride?
The InChIKey is RWQJWCFWBXXWLP-QNCHGCKQSA-N. The full InChI is InChI=1S/C23H34N6O2.2ClH/c1-14(2)12-25-23(30)22-27-17-10-9-15(3)11-16(17)21(29-22)28-19-8-6-5-7-18(19)26-20(24)13-31-4;;/h9-11,14,18-19H,5-8,12-13H2,1-4H3,(H2,24,26)(H,25,30)(H,27,28,29);2*1H/t18-,19+;;/m1../s1.
What are the key properties of 4-[[(1S,2R)-2-[(1-amino-2-methoxyethylidene)amino]cyclohexyl]amino]-6-methyl-N-(2-methylpropyl)quinazoline-2-carboxamide;dihydrochloride?
4-[[(1S,2R)-2-[(1-amino-2-methoxyethylidene)amino]cyclohexyl]amino]-6-methyl-N-(2-methylpropyl)quinazoline-2-carboxamide;dihydrochloride has a molecular weight of 499.49 g/mol, XLogP of 3.89, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,2R)-2-[(1-amino-2-methoxyethylidene)amino]cyclohexyl]amino]-6-methyl-N-(2-methylpropyl)quinazoline-2-carboxamide;dihydrochloride is sourced from PubChem (CID 68694922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).