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

C26H42Cl2N6O3 — CID 68694727

IUPAC4-[[(1S,2R)-2-[(1-amino-2-methoxy-2-methylpropylidene)amino]cyclohexyl]amino]-N-(2-methoxy-2-methylpropyl)-6-methylquinazoline-2-carboxamide;dihydrochloride
SMILESCOC(C)(C)CNC(=O)c1nc(N[C@H]2CCCC[C@H]2/N=C(\N)C(C)(C)OC)c2cc(C)ccc2n1.Cl.Cl
InChIInChI=1S/C26H40N6O3.2ClH/c1-16-12-13-18-17(14-16)21(32-22(29-18)23(33)28-15-25(2,3)34-6)30-19-10-8-9-11-20(19)31-24(27)26(4,5)35-7;;/h12-14,19-20H,8-11,15H2,1-7H3,(H2,27,31)(H,28,33)(H,29,30,32);2*1H/t19-,20+;;/m0../s1
InChIKeyQDHZVRQTLBXKNO-HUQPAIQZSA-N
MW557.57 g/mol
LogP4.44
Rot. Bonds9

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

4-[[(1S,2R)-2-[(1-amino-2-methoxy-2-methylpropylidene)amino]cyclohexyl]amino]-N-(2-methoxy-2-methylpropyl)-6-methylquinazoline-2-carboxamide;dihydrochloride (PubChem CID 68694727) has the molecular formula C26H42Cl2N6O3 and a molecular weight of 557.57 g/mol. Its IUPAC name is 4-[[(1S,2R)-2-[(1-amino-2-methoxy-2-methylpropylidene)amino]cyclohexyl]amino]-N-(2-methoxy-2-methylpropyl)-6-methylquinazoline-2-carboxamide;dihydrochloride.

Molecular Properties

Compound Name4-[[(1S,2R)-2-[(1-amino-2-methoxy-2-methylpropylidene)amino]cyclohexyl]amino]-N-(2-methoxy-2-methylpropyl)-6-methylquinazoline-2-carboxamide;dihydrochloride
PubChem CID68694727
Molecular FormulaC26H42Cl2N6O3
Molecular Weight557.57 g/mol
Exact Mass556.27
IUPAC Name4-[[(1S,2R)-2-[(1-amino-2-methoxy-2-methylpropylidene)amino]cyclohexyl]amino]-N-(2-methoxy-2-methylpropyl)-6-methylquinazoline-2-carboxamide;dihydrochloride
SMILESCOC(C)(C)CNC(=O)c1nc(N[C@H]2CCCC[C@H]2/N=C(\N)C(C)(C)OC)c2cc(C)ccc2n1.Cl.Cl
InChIInChI=1S/C26H40N6O3.2ClH/c1-16-12-13-18-17(14-16)21(32-22(29-18)23(33)28-15-25(2,3)34-6)30-19-10-8-9-11-20(19)31-24(27)26(4,5)35-7;;/h12-14,19-20H,8-11,15H2,1-7H3,(H2,27,31)(H,28,33)(H,29,30,32);2*1H/t19-,20+;;/m0../s1
InChIKeyQDHZVRQTLBXKNO-HUQPAIQZSA-N
XLogP4.44
TPSA123.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.57
LogP ≤ 54.44
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,2R)-2-[(1-amino-2-methoxy-2-methylpropylidene)amino]cyclohexyl]amino]-N-(2-methoxy-2-methylpropyl)-6-methylquinazoline-2-carboxamide;dihydrochloride?
The IUPAC name of 4-[[(1S,2R)-2-[(1-amino-2-methoxy-2-methylpropylidene)amino]cyclohexyl]amino]-N-(2-methoxy-2-methylpropyl)-6-methylquinazoline-2-carboxamide;dihydrochloride (CID 68694727) is 4-[[(1S,2R)-2-[(1-amino-2-methoxy-2-methylpropylidene)amino]cyclohexyl]amino]-N-(2-methoxy-2-methylpropyl)-6-methylquinazoline-2-carboxamide;dihydrochloride.
What is the SMILES notation for 4-[[(1S,2R)-2-[(1-amino-2-methoxy-2-methylpropylidene)amino]cyclohexyl]amino]-N-(2-methoxy-2-methylpropyl)-6-methylquinazoline-2-carboxamide;dihydrochloride?
The canonical SMILES for 4-[[(1S,2R)-2-[(1-amino-2-methoxy-2-methylpropylidene)amino]cyclohexyl]amino]-N-(2-methoxy-2-methylpropyl)-6-methylquinazoline-2-carboxamide;dihydrochloride is COC(C)(C)CNC(=O)c1nc(N[C@H]2CCCC[C@H]2/N=C(\N)C(C)(C)OC)c2cc(C)ccc2n1.Cl.Cl.
What is the InChIKey of 4-[[(1S,2R)-2-[(1-amino-2-methoxy-2-methylpropylidene)amino]cyclohexyl]amino]-N-(2-methoxy-2-methylpropyl)-6-methylquinazoline-2-carboxamide;dihydrochloride?
The InChIKey is QDHZVRQTLBXKNO-HUQPAIQZSA-N. The full InChI is InChI=1S/C26H40N6O3.2ClH/c1-16-12-13-18-17(14-16)21(32-22(29-18)23(33)28-15-25(2,3)34-6)30-19-10-8-9-11-20(19)31-24(27)26(4,5)35-7;;/h12-14,19-20H,8-11,15H2,1-7H3,(H2,27,31)(H,28,33)(H,29,30,32);2*1H/t19-,20+;;/m0../s1.
What are the key properties of 4-[[(1S,2R)-2-[(1-amino-2-methoxy-2-methylpropylidene)amino]cyclohexyl]amino]-N-(2-methoxy-2-methylpropyl)-6-methylquinazoline-2-carboxamide;dihydrochloride?
4-[[(1S,2R)-2-[(1-amino-2-methoxy-2-methylpropylidene)amino]cyclohexyl]amino]-N-(2-methoxy-2-methylpropyl)-6-methylquinazoline-2-carboxamide;dihydrochloride has a molecular weight of 557.57 g/mol, XLogP of 4.44, 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-methoxy-2-methylpropylidene)amino]cyclohexyl]amino]-N-(2-methoxy-2-methylpropyl)-6-methylquinazoline-2-carboxamide;dihydrochloride is sourced from PubChem (CID 68694727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).