N-[4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]-4-ethylbenzamide;dihydrochloride

C25H33Cl2N7O — CID 68582222

IUPACN-[4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]-4-ethylbenzamide;dihydrochloride
SMILESCCc1ccc(C(=O)Nc2nc(N[C@H]3CCCC[C@H]3N=C(N)N)c3cc(C)ccc3n2)cc1.Cl.Cl
InChIInChI=1S/C25H31N7O.2ClH/c1-3-16-9-11-17(12-10-16)23(33)32-25-30-19-13-8-15(2)14-18(19)22(31-25)28-20-6-4-5-7-21(20)29-24(26)27;;/h8-14,20-21H,3-7H2,1-2H3,(H4,26,27,29)(H2,28,30,31,32,33);2*1H/t20-,21+;;/m0../s1
InChIKeyAEVPSGUMRHZWEG-DDZPGPNZSA-N
MW518.49 g/mol
LogP4.59
Rot. Bonds6

About N-[4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]-4-ethylbenzamide;dihydrochloride

N-[4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]-4-ethylbenzamide;dihydrochloride (PubChem CID 68582222) has the molecular formula C25H33Cl2N7O and a molecular weight of 518.49 g/mol. Its IUPAC name is N-[4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]-4-ethylbenzamide;dihydrochloride.

Molecular Properties

Compound NameN-[4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]-4-ethylbenzamide;dihydrochloride
PubChem CID68582222
Molecular FormulaC25H33Cl2N7O
Molecular Weight518.49 g/mol
Exact Mass517.21
IUPAC NameN-[4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]-4-ethylbenzamide;dihydrochloride
SMILESCCc1ccc(C(=O)Nc2nc(N[C@H]3CCCC[C@H]3N=C(N)N)c3cc(C)ccc3n2)cc1.Cl.Cl
InChIInChI=1S/C25H31N7O.2ClH/c1-3-16-9-11-17(12-10-16)23(33)32-25-30-19-13-8-15(2)14-18(19)22(31-25)28-20-6-4-5-7-21(20)29-24(26)27;;/h8-14,20-21H,3-7H2,1-2H3,(H4,26,27,29)(H2,28,30,31,32,33);2*1H/t20-,21+;;/m0../s1
InChIKeyAEVPSGUMRHZWEG-DDZPGPNZSA-N
XLogP4.59
TPSA131.31 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.49
LogP ≤ 54.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 N-[4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]-4-ethylbenzamide;dihydrochloride?
The IUPAC name of N-[4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]-4-ethylbenzamide;dihydrochloride (CID 68582222) is N-[4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]-4-ethylbenzamide;dihydrochloride.
What is the SMILES notation for N-[4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]-4-ethylbenzamide;dihydrochloride?
The canonical SMILES for N-[4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]-4-ethylbenzamide;dihydrochloride is CCc1ccc(C(=O)Nc2nc(N[C@H]3CCCC[C@H]3N=C(N)N)c3cc(C)ccc3n2)cc1.Cl.Cl.
What is the InChIKey of N-[4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]-4-ethylbenzamide;dihydrochloride?
The InChIKey is AEVPSGUMRHZWEG-DDZPGPNZSA-N. The full InChI is InChI=1S/C25H31N7O.2ClH/c1-3-16-9-11-17(12-10-16)23(33)32-25-30-19-13-8-15(2)14-18(19)22(31-25)28-20-6-4-5-7-21(20)29-24(26)27;;/h8-14,20-21H,3-7H2,1-2H3,(H4,26,27,29)(H2,28,30,31,32,33);2*1H/t20-,21+;;/m0../s1.
What are the key properties of N-[4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]-4-ethylbenzamide;dihydrochloride?
N-[4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]-4-ethylbenzamide;dihydrochloride has a molecular weight of 518.49 g/mol, XLogP of 4.59, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]-4-ethylbenzamide;dihydrochloride is sourced from PubChem (CID 68582222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).