4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(2-phenylpropyl)quinazoline-2-carboxamide

C26H33N7O — CID 87506238

IUPAC4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(2-phenylpropyl)quinazoline-2-carboxamide
SMILESCc1ccc2nc(C(=O)NCC(C)c3ccccc3)nc(NC3CCCCC3N=C(N)N)c2c1
InChIInChI=1S/C26H33N7O/c1-16-12-13-20-19(14-16)23(31-21-10-6-7-11-22(21)32-26(27)28)33-24(30-20)25(34)29-15-17(2)18-8-4-3-5-9-18/h3-5,8-9,12-14,17,21-22H,6-7,10-11,15H2,1-2H3,(H,29,34)(H4,27,28,32)(H,30,31,33)
InChIKeyXHJTXOZUHJXIHJ-UHFFFAOYSA-N
MW459.60 g/mol
LogP3.47
Rot. Bonds7

About 4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(2-phenylpropyl)quinazoline-2-carboxamide

4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(2-phenylpropyl)quinazoline-2-carboxamide (PubChem CID 87506238) has the molecular formula C26H33N7O and a molecular weight of 459.60 g/mol. Its IUPAC name is 4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(2-phenylpropyl)quinazoline-2-carboxamide.

Molecular Properties

Compound Name4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(2-phenylpropyl)quinazoline-2-carboxamide
PubChem CID87506238
Molecular FormulaC26H33N7O
Molecular Weight459.60 g/mol
Exact Mass459.27
IUPAC Name4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(2-phenylpropyl)quinazoline-2-carboxamide
SMILESCc1ccc2nc(C(=O)NCC(C)c3ccccc3)nc(NC3CCCCC3N=C(N)N)c2c1
InChIInChI=1S/C26H33N7O/c1-16-12-13-20-19(14-16)23(31-21-10-6-7-11-22(21)32-26(27)28)33-24(30-20)25(34)29-15-17(2)18-8-4-3-5-9-18/h3-5,8-9,12-14,17,21-22H,6-7,10-11,15H2,1-2H3,(H,29,34)(H4,27,28,32)(H,30,31,33)
InChIKeyXHJTXOZUHJXIHJ-UHFFFAOYSA-N
XLogP3.47
TPSA131.31 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.60
LogP ≤ 53.47
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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Related Compounds

4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-[(1R)-1-phenylethyl]quinazoline-2-carboxamide
CID 87506104
4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(3-methylbutyl)quinazoline-2-carboxamide
CID 68581880
(2R)-2-[[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carbonyl]amino]-2-phenylacetic acid
CID 142670582
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
N-(cyclopropylmethyl)-4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide;dihydrochloride
CID 68582072
4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(3-phenylpropyl)quinazoline-2-carboxamide
CID 87506190
4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-N-(3,3-dimethylbutyl)-6-methylquinazoline-2-carboxamide
CID 68581712
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-[(1-amino-3-hydroxypropylidene)amino]cyclohexyl]amino]-6-methyl-N-(2-methylpropyl)quinazoline-2-carboxamide;dihydrochloride
CID 68695050
4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-octylquinazoline-2-carboxamide
CID 87504976
ethyl 3-[[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carbonyl]amino]propanoate
CID 87506406

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(2-phenylpropyl)quinazoline-2-carboxamide?
The IUPAC name of 4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(2-phenylpropyl)quinazoline-2-carboxamide (CID 87506238) is 4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(2-phenylpropyl)quinazoline-2-carboxamide.
What is the SMILES notation for 4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(2-phenylpropyl)quinazoline-2-carboxamide?
The canonical SMILES for 4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(2-phenylpropyl)quinazoline-2-carboxamide is Cc1ccc2nc(C(=O)NCC(C)c3ccccc3)nc(NC3CCCCC3N=C(N)N)c2c1.
What is the InChIKey of 4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(2-phenylpropyl)quinazoline-2-carboxamide?
The InChIKey is XHJTXOZUHJXIHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N7O/c1-16-12-13-20-19(14-16)23(31-21-10-6-7-11-22(21)32-26(27)28)33-24(30-20)25(34)29-15-17(2)18-8-4-3-5-9-18/h3-5,8-9,12-14,17,21-22H,6-7,10-11,15H2,1-2H3,(H,29,34)(H4,27,28,32)(H,30,31,33).
What are the key properties of 4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(2-phenylpropyl)quinazoline-2-carboxamide?
4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(2-phenylpropyl)quinazoline-2-carboxamide has a molecular weight of 459.60 g/mol, XLogP of 3.47, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(2-phenylpropyl)quinazoline-2-carboxamide is sourced from PubChem (CID 87506238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).