N-[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide

C22H28N8O2 — CID 87513875

IUPACN-[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
SMILESCc1ccc2nc(NC(=O)c3c(C)noc3C)nc(NC3CCCCC3N=C(N)N)c2c1
InChIInChI=1S/C22H28N8O2/c1-11-8-9-15-14(10-11)19(25-16-6-4-5-7-17(16)26-21(23)24)28-22(27-15)29-20(31)18-12(2)30-32-13(18)3/h8-10,16-17H,4-7H2,1-3H3,(H4,23,24,26)(H2,25,27,28,29,31)
InChIKeyCXYSDCQQXIRGDY-UHFFFAOYSA-N
MW436.52 g/mol
LogP2.79
Rot. Bonds5

About N-[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide

N-[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide (PubChem CID 87513875) has the molecular formula C22H28N8O2 and a molecular weight of 436.52 g/mol. Its IUPAC name is N-[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
PubChem CID87513875
Molecular FormulaC22H28N8O2
Molecular Weight436.52 g/mol
Exact Mass436.23
IUPAC NameN-[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
SMILESCc1ccc2nc(NC(=O)c3c(C)noc3C)nc(NC3CCCCC3N=C(N)N)c2c1
InChIInChI=1S/C22H28N8O2/c1-11-8-9-15-14(10-11)19(25-16-6-4-5-7-17(16)26-21(23)24)28-22(27-15)29-20(31)18-12(2)30-32-13(18)3/h8-10,16-17H,4-7H2,1-3H3,(H4,23,24,26)(H2,25,27,28,29,31)
InChIKeyCXYSDCQQXIRGDY-UHFFFAOYSA-N
XLogP2.79
TPSA157.34 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 52.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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]furan-2-carboxamide
CID 87504974
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]-1-benzothiophene-2-carboxamide
CID 10151933
2,4-dichloro-N-[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]benzamide
CID 87506211
N-[4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]-4-ethylbenzamide;dihydrochloride
CID 68582222
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-[[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-bromophenyl)-4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide;dihydrochloride
CID 68581739
5-chloro-N-[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]-1H-indole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 87505323
N-(cyclopentylmethyl)-4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide
CID 68583981

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide (CID 87513875) is N-[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide is Cc1ccc2nc(NC(=O)c3c(C)noc3C)nc(NC3CCCCC3N=C(N)N)c2c1.
What is the InChIKey of N-[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?
The InChIKey is CXYSDCQQXIRGDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N8O2/c1-11-8-9-15-14(10-11)19(25-16-6-4-5-7-17(16)26-21(23)24)28-22(27-15)29-20(31)18-12(2)30-32-13(18)3/h8-10,16-17H,4-7H2,1-3H3,(H4,23,24,26)(H2,25,27,28,29,31).
What are the key properties of N-[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?
N-[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide has a molecular weight of 436.52 g/mol, XLogP of 2.79, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 87513875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).