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

C25H39N7O — CID 87504976

IUPAC4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-octylquinazoline-2-carboxamide
SMILESCCCCCCCCNC(=O)c1nc(NC2CCCCC2N=C(N)N)c2cc(C)ccc2n1
InChIInChI=1S/C25H39N7O/c1-3-4-5-6-7-10-15-28-24(33)23-29-19-14-13-17(2)16-18(19)22(32-23)30-20-11-8-9-12-21(20)31-25(26)27/h13-14,16,20-21H,3-12,15H2,1-2H3,(H,28,33)(H4,26,27,31)(H,29,30,32)
InChIKeyHFHIOOMOECJWKX-UHFFFAOYSA-N
MW453.64 g/mol
LogP4.03
Rot. Bonds11

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

4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-octylquinazoline-2-carboxamide (PubChem CID 87504976) has the molecular formula C25H39N7O and a molecular weight of 453.64 g/mol. Its IUPAC name is 4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-octylquinazoline-2-carboxamide.

Molecular Properties

Compound Name4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-octylquinazoline-2-carboxamide
PubChem CID87504976
Molecular FormulaC25H39N7O
Molecular Weight453.64 g/mol
Exact Mass453.32
IUPAC Name4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-octylquinazoline-2-carboxamide
SMILESCCCCCCCCNC(=O)c1nc(NC2CCCCC2N=C(N)N)c2cc(C)ccc2n1
InChIInChI=1S/C25H39N7O/c1-3-4-5-6-7-10-15-28-24(33)23-29-19-14-13-17(2)16-18(19)22(32-23)30-20-11-8-9-12-21(20)31-25(26)27/h13-14,16,20-21H,3-12,15H2,1-2H3,(H,28,33)(H4,26,27,31)(H,29,30,32)
InChIKeyHFHIOOMOECJWKX-UHFFFAOYSA-N
XLogP4.03
TPSA131.31 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.64
LogP ≤ 54.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-octylquinazoline-2-carboxamide with MolForge

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Related Compounds

4-[[(1S,2R)-2-(1-aminoethylideneamino)cyclohexyl]amino]-N-butyl-6-methylquinazoline-2-carboxamide
CID 68696717
4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(3-phenylpropyl)quinazoline-2-carboxamide
CID 87506190
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
4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(3-methylbutyl)quinazoline-2-carboxamide
CID 68581880
4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-N-(2-ethylhexyl)-6-methylquinazoline-2-carboxamide
CID 87505387
N-(cyclopentylmethyl)-4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide
CID 68583981
N-(cyclopropylmethyl)-4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide;dihydrochloride
CID 68582072
4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(4-methylcyclohexyl)quinazoline-2-carboxamide
CID 87505966
4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-N-[2-(4-methoxyphenyl)ethyl]-6-methylquinazoline-2-carboxamide;dihydrochloride
CID 68584092
4-[[(1S,2R)-2-(1-aminoethylideneamino)cyclohexyl]amino]-N-(2-fluoroethyl)-6-methylquinazoline-2-carboxamide
CID 87542175
4-[[(1S,2R)-2-[(1-amino-3-methoxypropylidene)amino]cyclohexyl]amino]-N-(3-methoxypropyl)-6-methylquinazoline-2-carboxamide
CID 16660764

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-octylquinazoline-2-carboxamide?
The IUPAC name of 4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-octylquinazoline-2-carboxamide (CID 87504976) is 4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-octylquinazoline-2-carboxamide.
What is the SMILES notation for 4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-octylquinazoline-2-carboxamide?
The canonical SMILES for 4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-octylquinazoline-2-carboxamide is CCCCCCCCNC(=O)c1nc(NC2CCCCC2N=C(N)N)c2cc(C)ccc2n1.
What is the InChIKey of 4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-octylquinazoline-2-carboxamide?
The InChIKey is HFHIOOMOECJWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N7O/c1-3-4-5-6-7-10-15-28-24(33)23-29-19-14-13-17(2)16-18(19)22(32-23)30-20-11-8-9-12-21(20)31-25(26)27/h13-14,16,20-21H,3-12,15H2,1-2H3,(H,28,33)(H4,26,27,31)(H,29,30,32).
What are the key properties of 4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-octylquinazoline-2-carboxamide?
4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-octylquinazoline-2-carboxamide has a molecular weight of 453.64 g/mol, XLogP of 4.03, 11 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-octylquinazoline-2-carboxamide is sourced from PubChem (CID 87504976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).