N-[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]furan-2-carboxamide

C21H25N7O2 — CID 87504974

IUPACN-[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]furan-2-carboxamide
SMILESCc1ccc2nc(NC(=O)c3ccco3)nc(NC3CCCCC3N=C(N)N)c2c1
InChIInChI=1S/C21H25N7O2/c1-12-8-9-14-13(11-12)18(24-15-5-2-3-6-16(15)25-20(22)23)27-21(26-14)28-19(29)17-7-4-10-30-17/h4,7-11,15-16H,2-3,5-6H2,1H3,(H4,22,23,25)(H2,24,26,27,28,29)
InChIKeyWVFAMRPGZUIGCF-UHFFFAOYSA-N
MW407.48 g/mol
LogP2.78
Rot. Bonds5

About N-[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]furan-2-carboxamide

N-[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]furan-2-carboxamide (PubChem CID 87504974) has the molecular formula C21H25N7O2 and a molecular weight of 407.48 g/mol. Its IUPAC name is N-[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]furan-2-carboxamide
PubChem CID87504974
Molecular FormulaC21H25N7O2
Molecular Weight407.48 g/mol
Exact Mass407.21
IUPAC NameN-[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]furan-2-carboxamide
SMILESCc1ccc2nc(NC(=O)c3ccco3)nc(NC3CCCCC3N=C(N)N)c2c1
InChIInChI=1S/C21H25N7O2/c1-12-8-9-14-13(11-12)18(24-15-5-2-3-6-16(15)25-20(22)23)27-21(26-14)28-19(29)17-7-4-10-30-17/h4,7-11,15-16H,2-3,5-6H2,1H3,(H4,22,23,25)(H2,24,26,27,28,29)
InChIKeyWVFAMRPGZUIGCF-UHFFFAOYSA-N
XLogP2.78
TPSA144.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.48
LogP ≤ 52.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

N-[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 87513875
N-[4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]-4-ethylbenzamide;dihydrochloride
CID 68582222
4-chloro-N-[4-[[(1R,2S)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]benzamide;trihydrochloride
CID 90665047
N-[4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]-2-methylsulfanylbenzamide
CID 68581896
N-[4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]-2-(dimethylamino)benzamide;dihydrochloride
CID 68582880
N-[4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]-1-benzothiophene-2-carboxamide
CID 10151933
2,4-dichloro-N-[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]benzamide
CID 87506211
N-[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 87506255
N-[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]-4-pyrrol-1-ylbenzamide;tris(2,2,2-trifluoroacetic acid)
CID 162056018
N-(4-benzylphenyl)-4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide
CID 87505748
4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(3-phenylpropyl)quinazoline-2-carboxamide
CID 87506190
4-[[(1S,2R)-2-[[amino(furan-2-yl)methylidene]amino]cyclohexyl]amino]-N-(4-methoxycyclohexyl)-6-methylquinazoline-2-carboxamide;dihydrochloride
CID 68696688

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]furan-2-carboxamide?
The IUPAC name of N-[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]furan-2-carboxamide (CID 87504974) is N-[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]furan-2-carboxamide.
What is the SMILES notation for N-[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]furan-2-carboxamide?
The canonical SMILES for N-[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]furan-2-carboxamide is Cc1ccc2nc(NC(=O)c3ccco3)nc(NC3CCCCC3N=C(N)N)c2c1.
What is the InChIKey of N-[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]furan-2-carboxamide?
The InChIKey is WVFAMRPGZUIGCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O2/c1-12-8-9-14-13(11-12)18(24-15-5-2-3-6-16(15)25-20(22)23)27-21(26-14)28-19(29)17-7-4-10-30-17/h4,7-11,15-16H,2-3,5-6H2,1H3,(H4,22,23,25)(H2,24,26,27,28,29).
What are the key properties of N-[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]furan-2-carboxamide?
N-[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]furan-2-carboxamide has a molecular weight of 407.48 g/mol, XLogP of 2.78, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]furan-2-carboxamide is sourced from PubChem (CID 87504974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).