4-[[(1S,2R)-2-[(1-amino-2-methoxyethylidene)amino]cyclohexyl]amino]-N-(1-methoxy-2-methylpropan-2-yl)-6-methylquinazoline-2-carboxamide;dihydrochloride

C24H38Cl2N6O3 — CID 68697533

IUPAC4-[[(1S,2R)-2-[(1-amino-2-methoxyethylidene)amino]cyclohexyl]amino]-N-(1-methoxy-2-methylpropan-2-yl)-6-methylquinazoline-2-carboxamide;dihydrochloride
SMILESCOC/C(N)=N\[C@@H]1CCCC[C@@H]1Nc1nc(C(=O)NC(C)(C)COC)nc2ccc(C)cc12.Cl.Cl
InChIInChI=1S/C24H36N6O3.2ClH/c1-15-10-11-17-16(12-15)21(29-22(27-17)23(31)30-24(2,3)14-33-5)28-19-9-7-6-8-18(19)26-20(25)13-32-4;;/h10-12,18-19H,6-9,13-14H2,1-5H3,(H2,25,26)(H,30,31)(H,27,28,29);2*1H/t18-,19+;;/m1../s1
InChIKeyDTZKSFLPJKUVAH-QNCHGCKQSA-N
MW529.51 g/mol
LogP3.66
Rot. Bonds9

About 4-[[(1S,2R)-2-[(1-amino-2-methoxyethylidene)amino]cyclohexyl]amino]-N-(1-methoxy-2-methylpropan-2-yl)-6-methylquinazoline-2-carboxamide;dihydrochloride

4-[[(1S,2R)-2-[(1-amino-2-methoxyethylidene)amino]cyclohexyl]amino]-N-(1-methoxy-2-methylpropan-2-yl)-6-methylquinazoline-2-carboxamide;dihydrochloride (PubChem CID 68697533) has the molecular formula C24H38Cl2N6O3 and a molecular weight of 529.51 g/mol. Its IUPAC name is 4-[[(1S,2R)-2-[(1-amino-2-methoxyethylidene)amino]cyclohexyl]amino]-N-(1-methoxy-2-methylpropan-2-yl)-6-methylquinazoline-2-carboxamide;dihydrochloride.

Molecular Properties

Compound Name4-[[(1S,2R)-2-[(1-amino-2-methoxyethylidene)amino]cyclohexyl]amino]-N-(1-methoxy-2-methylpropan-2-yl)-6-methylquinazoline-2-carboxamide;dihydrochloride
PubChem CID68697533
Molecular FormulaC24H38Cl2N6O3
Molecular Weight529.51 g/mol
Exact Mass528.24
IUPAC Name4-[[(1S,2R)-2-[(1-amino-2-methoxyethylidene)amino]cyclohexyl]amino]-N-(1-methoxy-2-methylpropan-2-yl)-6-methylquinazoline-2-carboxamide;dihydrochloride
SMILESCOC/C(N)=N\[C@@H]1CCCC[C@@H]1Nc1nc(C(=O)NC(C)(C)COC)nc2ccc(C)cc12.Cl.Cl
InChIInChI=1S/C24H36N6O3.2ClH/c1-15-10-11-17-16(12-15)21(29-22(27-17)23(31)30-24(2,3)14-33-5)28-19-9-7-6-8-18(19)26-20(25)13-32-4;;/h10-12,18-19H,6-9,13-14H2,1-5H3,(H2,25,26)(H,30,31)(H,27,28,29);2*1H/t18-,19+;;/m1../s1
InChIKeyDTZKSFLPJKUVAH-QNCHGCKQSA-N
XLogP3.66
TPSA123.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.51
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[[(1S,2R)-2-[(1-amino-2-methoxyethylidene)amino]cyclohexyl]amino]-N-(1-methoxy-2-methylpropan-2-yl)-6-methylquinazoline-2-carboxamide;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,2R)-2-[(1-amino-2-methoxyethylidene)amino]cyclohexyl]amino]-N-(1-methoxy-2-methylpropan-2-yl)-6-methylquinazoline-2-carboxamide;dihydrochloride?
The IUPAC name of 4-[[(1S,2R)-2-[(1-amino-2-methoxyethylidene)amino]cyclohexyl]amino]-N-(1-methoxy-2-methylpropan-2-yl)-6-methylquinazoline-2-carboxamide;dihydrochloride (CID 68697533) is 4-[[(1S,2R)-2-[(1-amino-2-methoxyethylidene)amino]cyclohexyl]amino]-N-(1-methoxy-2-methylpropan-2-yl)-6-methylquinazoline-2-carboxamide;dihydrochloride.
What is the SMILES notation for 4-[[(1S,2R)-2-[(1-amino-2-methoxyethylidene)amino]cyclohexyl]amino]-N-(1-methoxy-2-methylpropan-2-yl)-6-methylquinazoline-2-carboxamide;dihydrochloride?
The canonical SMILES for 4-[[(1S,2R)-2-[(1-amino-2-methoxyethylidene)amino]cyclohexyl]amino]-N-(1-methoxy-2-methylpropan-2-yl)-6-methylquinazoline-2-carboxamide;dihydrochloride is COC/C(N)=N\[C@@H]1CCCC[C@@H]1Nc1nc(C(=O)NC(C)(C)COC)nc2ccc(C)cc12.Cl.Cl.
What is the InChIKey of 4-[[(1S,2R)-2-[(1-amino-2-methoxyethylidene)amino]cyclohexyl]amino]-N-(1-methoxy-2-methylpropan-2-yl)-6-methylquinazoline-2-carboxamide;dihydrochloride?
The InChIKey is DTZKSFLPJKUVAH-QNCHGCKQSA-N. The full InChI is InChI=1S/C24H36N6O3.2ClH/c1-15-10-11-17-16(12-15)21(29-22(27-17)23(31)30-24(2,3)14-33-5)28-19-9-7-6-8-18(19)26-20(25)13-32-4;;/h10-12,18-19H,6-9,13-14H2,1-5H3,(H2,25,26)(H,30,31)(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]-N-(1-methoxy-2-methylpropan-2-yl)-6-methylquinazoline-2-carboxamide;dihydrochloride?
4-[[(1S,2R)-2-[(1-amino-2-methoxyethylidene)amino]cyclohexyl]amino]-N-(1-methoxy-2-methylpropan-2-yl)-6-methylquinazoline-2-carboxamide;dihydrochloride has a molecular weight of 529.51 g/mol, XLogP of 3.66, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,2R)-2-[(1-amino-2-methoxyethylidene)amino]cyclohexyl]amino]-N-(1-methoxy-2-methylpropan-2-yl)-6-methylquinazoline-2-carboxamide;dihydrochloride is sourced from PubChem (CID 68697533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).