4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(3,3,5-trimethylcyclohexyl)quinazoline-2-carboxamide

C26H39N7O — CID 87504900

IUPAC4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(3,3,5-trimethylcyclohexyl)quinazoline-2-carboxamide
SMILESCc1ccc2nc(C(=O)NC3CC(C)CC(C)(C)C3)nc(NC3CCCCC3N=C(N)N)c2c1
InChIInChI=1S/C26H39N7O/c1-15-9-10-19-18(12-15)22(31-20-7-5-6-8-21(20)32-25(27)28)33-23(30-19)24(34)29-17-11-16(2)13-26(3,4)14-17/h9-10,12,16-17,20-21H,5-8,11,13-14H2,1-4H3,(H,29,34)(H4,27,28,32)(H,30,31,33)
InChIKeyUTERAVRHRSVAGE-UHFFFAOYSA-N
MW465.65 g/mol
LogP3.88
Rot. Bonds5

About 4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(3,3,5-trimethylcyclohexyl)quinazoline-2-carboxamide

4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(3,3,5-trimethylcyclohexyl)quinazoline-2-carboxamide (PubChem CID 87504900) has the molecular formula C26H39N7O and a molecular weight of 465.65 g/mol. Its IUPAC name is 4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(3,3,5-trimethylcyclohexyl)quinazoline-2-carboxamide.

Molecular Properties

Compound Name4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(3,3,5-trimethylcyclohexyl)quinazoline-2-carboxamide
PubChem CID87504900
Molecular FormulaC26H39N7O
Molecular Weight465.65 g/mol
Exact Mass465.32
IUPAC Name4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(3,3,5-trimethylcyclohexyl)quinazoline-2-carboxamide
SMILESCc1ccc2nc(C(=O)NC3CC(C)CC(C)(C)C3)nc(NC3CCCCC3N=C(N)N)c2c1
InChIInChI=1S/C26H39N7O/c1-15-9-10-19-18(12-15)22(31-20-7-5-6-8-21(20)32-25(27)28)33-23(30-19)24(34)29-17-11-16(2)13-26(3,4)14-17/h9-10,12,16-17,20-21H,5-8,11,13-14H2,1-4H3,(H,29,34)(H4,27,28,32)(H,30,31,33)
InChIKeyUTERAVRHRSVAGE-UHFFFAOYSA-N
XLogP3.88
TPSA131.31 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.65
LogP ≤ 53.88
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 4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(3,3,5-trimethylcyclohexyl)quinazoline-2-carboxamide with MolForge

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Related Compounds

4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(4-methylcyclohexyl)quinazoline-2-carboxamide
CID 87505966
N-(cyclopentylmethyl)-4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide
CID 68583981
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
N-(cyclopropylmethyl)-4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide;dihydrochloride
CID 68582072
4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-octylquinazoline-2-carboxamide
CID 87504976
N-(1-amino-2-methylpropan-2-yl)-4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide
CID 68584103
N-(4-bromophenyl)-4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide;dihydrochloride
CID 68581739
ethyl 3-[[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carbonyl]amino]propanoate
CID 87506406
4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-[(1R)-1-phenylethyl]quinazoline-2-carboxamide
CID 87506104
4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-N-(4-methoxyphenyl)-6-methylquinazoline-2-carboxamide
CID 68582532
4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(3-phenylpropyl)quinazoline-2-carboxamide
CID 87506190

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(3,3,5-trimethylcyclohexyl)quinazoline-2-carboxamide?
The IUPAC name of 4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(3,3,5-trimethylcyclohexyl)quinazoline-2-carboxamide (CID 87504900) is 4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(3,3,5-trimethylcyclohexyl)quinazoline-2-carboxamide.
What is the SMILES notation for 4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(3,3,5-trimethylcyclohexyl)quinazoline-2-carboxamide?
The canonical SMILES for 4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(3,3,5-trimethylcyclohexyl)quinazoline-2-carboxamide is Cc1ccc2nc(C(=O)NC3CC(C)CC(C)(C)C3)nc(NC3CCCCC3N=C(N)N)c2c1.
What is the InChIKey of 4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(3,3,5-trimethylcyclohexyl)quinazoline-2-carboxamide?
The InChIKey is UTERAVRHRSVAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N7O/c1-15-9-10-19-18(12-15)22(31-20-7-5-6-8-21(20)32-25(27)28)33-23(30-19)24(34)29-17-11-16(2)13-26(3,4)14-17/h9-10,12,16-17,20-21H,5-8,11,13-14H2,1-4H3,(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-(3,3,5-trimethylcyclohexyl)quinazoline-2-carboxamide?
4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(3,3,5-trimethylcyclohexyl)quinazoline-2-carboxamide has a molecular weight of 465.65 g/mol, XLogP of 3.88, 5 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-(3,3,5-trimethylcyclohexyl)quinazoline-2-carboxamide is sourced from PubChem (CID 87504900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).