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

C21H33Cl2N7O — CID 68697888

IUPAC4-[[(1S,2R)-2-(hydrazinylmethylideneamino)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/NN)c2c1.Cl.Cl
InChIInChI=1S/C21H31N7O.2ClH/c1-13(2)11-23-21(29)20-26-16-9-8-14(3)10-15(16)19(28-20)27-18-7-5-4-6-17(18)24-12-25-22;;/h8-10,12-13,17-18H,4-7,11,22H2,1-3H3,(H,23,29)(H,24,25)(H,26,27,28);2*1H/t17-,18+;;/m1../s1
InChIKeyZXCDIZGZARDMEB-WCRQIBMVSA-N
MW470.45 g/mol
LogP3.38
Rot. Bonds7

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

4-[[(1S,2R)-2-(hydrazinylmethylideneamino)cyclohexyl]amino]-6-methyl-N-(2-methylpropyl)quinazoline-2-carboxamide;dihydrochloride (PubChem CID 68697888) has the molecular formula C21H33Cl2N7O and a molecular weight of 470.45 g/mol. Its IUPAC name is 4-[[(1S,2R)-2-(hydrazinylmethylideneamino)cyclohexyl]amino]-6-methyl-N-(2-methylpropyl)quinazoline-2-carboxamide;dihydrochloride.

Molecular Properties

Compound Name4-[[(1S,2R)-2-(hydrazinylmethylideneamino)cyclohexyl]amino]-6-methyl-N-(2-methylpropyl)quinazoline-2-carboxamide;dihydrochloride
PubChem CID68697888
Molecular FormulaC21H33Cl2N7O
Molecular Weight470.45 g/mol
Exact Mass469.21
IUPAC Name4-[[(1S,2R)-2-(hydrazinylmethylideneamino)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/NN)c2c1.Cl.Cl
InChIInChI=1S/C21H31N7O.2ClH/c1-13(2)11-23-21(29)20-26-16-9-8-14(3)10-15(16)19(28-20)27-18-7-5-4-6-17(18)24-12-25-22;;/h8-10,12-13,17-18H,4-7,11,22H2,1-3H3,(H,23,29)(H,24,25)(H,26,27,28);2*1H/t17-,18+;;/m1../s1
InChIKeyZXCDIZGZARDMEB-WCRQIBMVSA-N
XLogP3.38
TPSA117.32 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.45
LogP ≤ 53.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,2R)-2-(hydrazinylmethylideneamino)cyclohexyl]amino]-6-methyl-N-(2-methylpropyl)quinazoline-2-carboxamide;dihydrochloride?
The IUPAC name of 4-[[(1S,2R)-2-(hydrazinylmethylideneamino)cyclohexyl]amino]-6-methyl-N-(2-methylpropyl)quinazoline-2-carboxamide;dihydrochloride (CID 68697888) is 4-[[(1S,2R)-2-(hydrazinylmethylideneamino)cyclohexyl]amino]-6-methyl-N-(2-methylpropyl)quinazoline-2-carboxamide;dihydrochloride.
What is the SMILES notation for 4-[[(1S,2R)-2-(hydrazinylmethylideneamino)cyclohexyl]amino]-6-methyl-N-(2-methylpropyl)quinazoline-2-carboxamide;dihydrochloride?
The canonical SMILES for 4-[[(1S,2R)-2-(hydrazinylmethylideneamino)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/NN)c2c1.Cl.Cl.
What is the InChIKey of 4-[[(1S,2R)-2-(hydrazinylmethylideneamino)cyclohexyl]amino]-6-methyl-N-(2-methylpropyl)quinazoline-2-carboxamide;dihydrochloride?
The InChIKey is ZXCDIZGZARDMEB-WCRQIBMVSA-N. The full InChI is InChI=1S/C21H31N7O.2ClH/c1-13(2)11-23-21(29)20-26-16-9-8-14(3)10-15(16)19(28-20)27-18-7-5-4-6-17(18)24-12-25-22;;/h8-10,12-13,17-18H,4-7,11,22H2,1-3H3,(H,23,29)(H,24,25)(H,26,27,28);2*1H/t17-,18+;;/m1../s1.
What are the key properties of 4-[[(1S,2R)-2-(hydrazinylmethylideneamino)cyclohexyl]amino]-6-methyl-N-(2-methylpropyl)quinazoline-2-carboxamide;dihydrochloride?
4-[[(1S,2R)-2-(hydrazinylmethylideneamino)cyclohexyl]amino]-6-methyl-N-(2-methylpropyl)quinazoline-2-carboxamide;dihydrochloride has a molecular weight of 470.45 g/mol, XLogP of 3.38, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,2R)-2-(hydrazinylmethylideneamino)cyclohexyl]amino]-6-methyl-N-(2-methylpropyl)quinazoline-2-carboxamide;dihydrochloride is sourced from PubChem (CID 68697888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).