4-[[(1S,2R)-2-[(1-amino-3-hydroxypropylidene)amino]cyclohexyl]amino]-6-methyl-N-(2-methylpropyl)quinazoline-2-carboxamide;dihydrochloride

C23H36Cl2N6O2 — CID 68695050

IUPAC4-[[(1S,2R)-2-[(1-amino-3-hydroxypropylidene)amino]cyclohexyl]amino]-6-methyl-N-(2-methylpropyl)quinazoline-2-carboxamide;dihydrochloride
SMILESCc1ccc2nc(C(=O)NCC(C)C)nc(N[C@H]3CCCC[C@H]3/N=C(/N)CCO)c2c1.Cl.Cl
InChIInChI=1S/C23H34N6O2.2ClH/c1-14(2)13-25-23(31)22-27-17-9-8-15(3)12-16(17)21(29-22)28-19-7-5-4-6-18(19)26-20(24)10-11-30;;/h8-9,12,14,18-19,30H,4-7,10-11,13H2,1-3H3,(H2,24,26)(H,25,31)(H,27,28,29);2*1H/t18-,19+;;/m1../s1
InChIKeyHNKHOACGBXJSOB-QNCHGCKQSA-N
MW499.49 g/mol
LogP3.63
Rot. Bonds8

About 4-[[(1S,2R)-2-[(1-amino-3-hydroxypropylidene)amino]cyclohexyl]amino]-6-methyl-N-(2-methylpropyl)quinazoline-2-carboxamide;dihydrochloride

4-[[(1S,2R)-2-[(1-amino-3-hydroxypropylidene)amino]cyclohexyl]amino]-6-methyl-N-(2-methylpropyl)quinazoline-2-carboxamide;dihydrochloride (PubChem CID 68695050) has the molecular formula C23H36Cl2N6O2 and a molecular weight of 499.49 g/mol. Its IUPAC name is 4-[[(1S,2R)-2-[(1-amino-3-hydroxypropylidene)amino]cyclohexyl]amino]-6-methyl-N-(2-methylpropyl)quinazoline-2-carboxamide;dihydrochloride.

Molecular Properties

Compound Name4-[[(1S,2R)-2-[(1-amino-3-hydroxypropylidene)amino]cyclohexyl]amino]-6-methyl-N-(2-methylpropyl)quinazoline-2-carboxamide;dihydrochloride
PubChem CID68695050
Molecular FormulaC23H36Cl2N6O2
Molecular Weight499.49 g/mol
Exact Mass498.23
IUPAC Name4-[[(1S,2R)-2-[(1-amino-3-hydroxypropylidene)amino]cyclohexyl]amino]-6-methyl-N-(2-methylpropyl)quinazoline-2-carboxamide;dihydrochloride
SMILESCc1ccc2nc(C(=O)NCC(C)C)nc(N[C@H]3CCCC[C@H]3/N=C(/N)CCO)c2c1.Cl.Cl
InChIInChI=1S/C23H34N6O2.2ClH/c1-14(2)13-25-23(31)22-27-17-9-8-15(3)12-16(17)21(29-22)28-19-7-5-4-6-18(19)26-20(24)10-11-30;;/h8-9,12,14,18-19,30H,4-7,10-11,13H2,1-3H3,(H2,24,26)(H,25,31)(H,27,28,29);2*1H/t18-,19+;;/m1../s1
InChIKeyHNKHOACGBXJSOB-QNCHGCKQSA-N
XLogP3.63
TPSA125.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.49
LogP ≤ 53.63
H-Bond Donors ≤ 54
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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Related Compounds

4-[[(1S,2R)-2-[(1-amino-2-methoxyethylidene)amino]cyclohexyl]amino]-6-methyl-N-(2-methylpropyl)quinazoline-2-carboxamide;dihydrochloride
CID 68694922
4-[[(1S,2R)-2-(hydrazinylmethylideneamino)cyclohexyl]amino]-6-methyl-N-(2-methylpropyl)quinazoline-2-carboxamide;dihydrochloride
CID 68697888
4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(3-methylbutyl)quinazoline-2-carboxamide
CID 68581880
4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(2-phenylpropyl)quinazoline-2-carboxamide
CID 87506238
4-[[(1S,2R)-2-[[1-amino-3-(dimethylamino)propylidene]amino]cyclohexyl]amino]-N-(2,2-dimethylpropyl)-6-methylquinazoline-2-carboxamide;trihydrochloride
CID 68698671
4-[[(1S,2R)-2-[(1-amino-3-methoxypropylidene)amino]cyclohexyl]amino]-N-(3-methoxypropyl)-6-methylquinazoline-2-carboxamide
CID 16660764
N-(cyclopropylmethyl)-4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide;dihydrochloride
CID 68582072
4-[[(1S,2R)-2-(1-aminoethylideneamino)cyclohexyl]amino]-N-(2-fluoroethyl)-6-methylquinazoline-2-carboxamide
CID 87542175
N-(cyclopentylmethyl)-4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide
CID 68583981
4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-N-(2-ethylhexyl)-6-methylquinazoline-2-carboxamide
CID 87505387
ethyl 3-[[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carbonyl]amino]propanoate
CID 87506406
4-[[(1S,2R)-2-(1-aminoethylideneamino)cyclohexyl]amino]-N-butyl-6-methylquinazoline-2-carboxamide
CID 68696717

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,2R)-2-[(1-amino-3-hydroxypropylidene)amino]cyclohexyl]amino]-6-methyl-N-(2-methylpropyl)quinazoline-2-carboxamide;dihydrochloride?
The IUPAC name of 4-[[(1S,2R)-2-[(1-amino-3-hydroxypropylidene)amino]cyclohexyl]amino]-6-methyl-N-(2-methylpropyl)quinazoline-2-carboxamide;dihydrochloride (CID 68695050) is 4-[[(1S,2R)-2-[(1-amino-3-hydroxypropylidene)amino]cyclohexyl]amino]-6-methyl-N-(2-methylpropyl)quinazoline-2-carboxamide;dihydrochloride.
What is the SMILES notation for 4-[[(1S,2R)-2-[(1-amino-3-hydroxypropylidene)amino]cyclohexyl]amino]-6-methyl-N-(2-methylpropyl)quinazoline-2-carboxamide;dihydrochloride?
The canonical SMILES for 4-[[(1S,2R)-2-[(1-amino-3-hydroxypropylidene)amino]cyclohexyl]amino]-6-methyl-N-(2-methylpropyl)quinazoline-2-carboxamide;dihydrochloride is Cc1ccc2nc(C(=O)NCC(C)C)nc(N[C@H]3CCCC[C@H]3/N=C(/N)CCO)c2c1.Cl.Cl.
What is the InChIKey of 4-[[(1S,2R)-2-[(1-amino-3-hydroxypropylidene)amino]cyclohexyl]amino]-6-methyl-N-(2-methylpropyl)quinazoline-2-carboxamide;dihydrochloride?
The InChIKey is HNKHOACGBXJSOB-QNCHGCKQSA-N. The full InChI is InChI=1S/C23H34N6O2.2ClH/c1-14(2)13-25-23(31)22-27-17-9-8-15(3)12-16(17)21(29-22)28-19-7-5-4-6-18(19)26-20(24)10-11-30;;/h8-9,12,14,18-19,30H,4-7,10-11,13H2,1-3H3,(H2,24,26)(H,25,31)(H,27,28,29);2*1H/t18-,19+;;/m1../s1.
What are the key properties of 4-[[(1S,2R)-2-[(1-amino-3-hydroxypropylidene)amino]cyclohexyl]amino]-6-methyl-N-(2-methylpropyl)quinazoline-2-carboxamide;dihydrochloride?
4-[[(1S,2R)-2-[(1-amino-3-hydroxypropylidene)amino]cyclohexyl]amino]-6-methyl-N-(2-methylpropyl)quinazoline-2-carboxamide;dihydrochloride has a molecular weight of 499.49 g/mol, XLogP of 3.63, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,2R)-2-[(1-amino-3-hydroxypropylidene)amino]cyclohexyl]amino]-6-methyl-N-(2-methylpropyl)quinazoline-2-carboxamide;dihydrochloride is sourced from PubChem (CID 68695050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).