N-(cyclopropylmethyl)-4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide;dihydrochloride

C21H31Cl2N7O — CID 68582072

IUPACN-(cyclopropylmethyl)-4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide;dihydrochloride
SMILESCc1ccc2nc(C(=O)NCC3CC3)nc(N[C@H]3CCCC[C@H]3N=C(N)N)c2c1.Cl.Cl
InChIInChI=1S/C21H29N7O.2ClH/c1-12-6-9-15-14(10-12)18(26-16-4-2-3-5-17(16)27-21(22)23)28-19(25-15)20(29)24-11-13-7-8-13;;/h6,9-10,13,16-17H,2-5,7-8,11H2,1H3,(H,24,29)(H4,22,23,27)(H,25,26,28);2*1H/t16-,17+;;/m0../s1
InChIKeyDKLIVLPVZMYLBN-UXHRTOHASA-N
MW468.43 g/mol
LogP2.92
Rot. Bonds6

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

N-(cyclopropylmethyl)-4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide;dihydrochloride (PubChem CID 68582072) has the molecular formula C21H31Cl2N7O and a molecular weight of 468.43 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide;dihydrochloride
PubChem CID68582072
Molecular FormulaC21H31Cl2N7O
Molecular Weight468.43 g/mol
Exact Mass467.20
IUPAC NameN-(cyclopropylmethyl)-4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide;dihydrochloride
SMILESCc1ccc2nc(C(=O)NCC3CC3)nc(N[C@H]3CCCC[C@H]3N=C(N)N)c2c1.Cl.Cl
InChIInChI=1S/C21H29N7O.2ClH/c1-12-6-9-15-14(10-12)18(26-16-4-2-3-5-17(16)27-21(22)23)28-19(25-15)20(29)24-11-13-7-8-13;;/h6,9-10,13,16-17H,2-5,7-8,11H2,1H3,(H,24,29)(H4,22,23,27)(H,25,26,28);2*1H/t16-,17+;;/m0../s1
InChIKeyDKLIVLPVZMYLBN-UXHRTOHASA-N
XLogP2.92
TPSA131.31 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.43
LogP ≤ 52.92
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'}

Analyze N-(cyclopropylmethyl)-4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide;dihydrochloride with MolForge

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Related Compounds

N-(cyclopentylmethyl)-4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide
CID 68583981
4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-N-[(4-methoxyphenyl)methyl]-6-methylquinazoline-2-carboxamide;dihydrochloride
CID 68582194
ethyl 3-[[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carbonyl]amino]propanoate
CID 87506406
4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-N-(3,3-dimethylbutyl)-6-methylquinazoline-2-carboxamide
CID 68581712
4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(3-methylbutyl)quinazoline-2-carboxamide
CID 68581880
4-[[(1S,2R)-2-[[amino(pyridin-2-yl)methylidene]amino]cyclohexyl]amino]-N-(cyclohexylmethyl)-6-methylquinazoline-2-carboxamide;dihydrochloride
CID 68694782
4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-octylquinazoline-2-carboxamide
CID 87504976
4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-N-[2-(4-methoxyphenyl)ethyl]-6-methylquinazoline-2-carboxamide;dihydrochloride
CID 68584092
4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(2-phenylpropyl)quinazoline-2-carboxamide
CID 87506238
4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(3-phenylpropyl)quinazoline-2-carboxamide
CID 87506190
N-(1-amino-2-methylpropan-2-yl)-4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide
CID 68584103
4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-N-(2-ethylhexyl)-6-methylquinazoline-2-carboxamide
CID 87505387

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide;dihydrochloride?
The IUPAC name of N-(cyclopropylmethyl)-4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide;dihydrochloride (CID 68582072) is N-(cyclopropylmethyl)-4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide;dihydrochloride.
What is the SMILES notation for N-(cyclopropylmethyl)-4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide;dihydrochloride?
The canonical SMILES for N-(cyclopropylmethyl)-4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide;dihydrochloride is Cc1ccc2nc(C(=O)NCC3CC3)nc(N[C@H]3CCCC[C@H]3N=C(N)N)c2c1.Cl.Cl.
What is the InChIKey of N-(cyclopropylmethyl)-4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide;dihydrochloride?
The InChIKey is DKLIVLPVZMYLBN-UXHRTOHASA-N. The full InChI is InChI=1S/C21H29N7O.2ClH/c1-12-6-9-15-14(10-12)18(26-16-4-2-3-5-17(16)27-21(22)23)28-19(25-15)20(29)24-11-13-7-8-13;;/h6,9-10,13,16-17H,2-5,7-8,11H2,1H3,(H,24,29)(H4,22,23,27)(H,25,26,28);2*1H/t16-,17+;;/m0../s1.
What are the key properties of N-(cyclopropylmethyl)-4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide;dihydrochloride?
N-(cyclopropylmethyl)-4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide;dihydrochloride has a molecular weight of 468.43 g/mol, XLogP of 2.92, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide;dihydrochloride is sourced from PubChem (CID 68582072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).