4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-N-(2-ethylhexyl)-6-methylquinazoline-2-carboxamide

C25H39N7O — CID 87505387

IUPAC4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-N-(2-ethylhexyl)-6-methylquinazoline-2-carboxamide
SMILESCCCCC(CC)CNC(=O)c1nc(NC2CCCCC2N=C(N)N)c2cc(C)ccc2n1
InChIInChI=1S/C25H39N7O/c1-4-6-9-17(5-2)15-28-24(33)23-29-19-13-12-16(3)14-18(19)22(32-23)30-20-10-7-8-11-21(20)31-25(26)27/h12-14,17,20-21H,4-11,15H2,1-3H3,(H,28,33)(H4,26,27,31)(H,29,30,32)
InChIKeyHGLOISREBRPRRN-UHFFFAOYSA-N
MW453.64 g/mol
LogP3.88
Rot. Bonds10

About 4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-N-(2-ethylhexyl)-6-methylquinazoline-2-carboxamide

4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-N-(2-ethylhexyl)-6-methylquinazoline-2-carboxamide (PubChem CID 87505387) has the molecular formula C25H39N7O and a molecular weight of 453.64 g/mol. Its IUPAC name is 4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-N-(2-ethylhexyl)-6-methylquinazoline-2-carboxamide.

Molecular Properties

Compound Name4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-N-(2-ethylhexyl)-6-methylquinazoline-2-carboxamide
PubChem CID87505387
Molecular FormulaC25H39N7O
Molecular Weight453.64 g/mol
Exact Mass453.32
IUPAC Name4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-N-(2-ethylhexyl)-6-methylquinazoline-2-carboxamide
SMILESCCCCC(CC)CNC(=O)c1nc(NC2CCCCC2N=C(N)N)c2cc(C)ccc2n1
InChIInChI=1S/C25H39N7O/c1-4-6-9-17(5-2)15-28-24(33)23-29-19-13-12-16(3)14-18(19)22(32-23)30-20-10-7-8-11-21(20)31-25(26)27/h12-14,17,20-21H,4-11,15H2,1-3H3,(H,28,33)(H4,26,27,31)(H,29,30,32)
InChIKeyHGLOISREBRPRRN-UHFFFAOYSA-N
XLogP3.88
TPSA131.31 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.64
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'}

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Related Compounds

4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-octylquinazoline-2-carboxamide
CID 87504976
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
N-(cyclopentylmethyl)-4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide
CID 68583981
4-[[(1S,2R)-2-(1-aminoethylideneamino)cyclohexyl]amino]-N-butyl-6-methylquinazoline-2-carboxamide
CID 68696717
N-(cyclopropylmethyl)-4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide;dihydrochloride
CID 68582072
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
methyl 2-[[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carbonyl]amino]-3-methylpentanoate
CID 87504914
4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(3-phenylpropyl)quinazoline-2-carboxamide
CID 87506190
4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(4-methylcyclohexyl)quinazoline-2-carboxamide
CID 87505966
4-[[(1S,2R)-2-[(1-amino-3-hydroxypropylidene)amino]cyclohexyl]amino]-6-methyl-N-(2-methylpropyl)quinazoline-2-carboxamide;dihydrochloride
CID 68695050

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-N-(2-ethylhexyl)-6-methylquinazoline-2-carboxamide?
The IUPAC name of 4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-N-(2-ethylhexyl)-6-methylquinazoline-2-carboxamide (CID 87505387) is 4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-N-(2-ethylhexyl)-6-methylquinazoline-2-carboxamide.
What is the SMILES notation for 4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-N-(2-ethylhexyl)-6-methylquinazoline-2-carboxamide?
The canonical SMILES for 4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-N-(2-ethylhexyl)-6-methylquinazoline-2-carboxamide is CCCCC(CC)CNC(=O)c1nc(NC2CCCCC2N=C(N)N)c2cc(C)ccc2n1.
What is the InChIKey of 4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-N-(2-ethylhexyl)-6-methylquinazoline-2-carboxamide?
The InChIKey is HGLOISREBRPRRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N7O/c1-4-6-9-17(5-2)15-28-24(33)23-29-19-13-12-16(3)14-18(19)22(32-23)30-20-10-7-8-11-21(20)31-25(26)27/h12-14,17,20-21H,4-11,15H2,1-3H3,(H,28,33)(H4,26,27,31)(H,29,30,32).
What are the key properties of 4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-N-(2-ethylhexyl)-6-methylquinazoline-2-carboxamide?
4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-N-(2-ethylhexyl)-6-methylquinazoline-2-carboxamide has a molecular weight of 453.64 g/mol, XLogP of 3.88, 10 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]-N-(2-ethylhexyl)-6-methylquinazoline-2-carboxamide is sourced from PubChem (CID 87505387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).