N-(1-amino-2-methylpropan-2-yl)-4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide

C21H32N8O — CID 68584103

IUPACN-(1-amino-2-methylpropan-2-yl)-4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide
SMILESCc1ccc2nc(C(=O)NC(C)(C)CN)nc(N[C@H]3CCCCC3N=C(N)N)c2c1
InChIInChI=1S/C21H32N8O/c1-12-8-9-14-13(10-12)17(26-15-6-4-5-7-16(15)27-20(23)24)28-18(25-14)19(30)29-21(2,3)11-22/h8-10,15-16H,4-7,11,22H2,1-3H3,(H,29,30)(H4,23,24,27)(H,25,26,28)/t15-,16?/m0/s1
InChIKeyXGEOTNPUFAFLEZ-VYRBHSGPSA-N
MW412.54 g/mol
LogP1.40
Rot. Bonds6

About N-(1-amino-2-methylpropan-2-yl)-4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide

N-(1-amino-2-methylpropan-2-yl)-4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide (PubChem CID 68584103) has the molecular formula C21H32N8O and a molecular weight of 412.54 g/mol. Its IUPAC name is N-(1-amino-2-methylpropan-2-yl)-4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide.

Molecular Properties

Compound NameN-(1-amino-2-methylpropan-2-yl)-4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide
PubChem CID68584103
Molecular FormulaC21H32N8O
Molecular Weight412.54 g/mol
Exact Mass412.27
IUPAC NameN-(1-amino-2-methylpropan-2-yl)-4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide
SMILESCc1ccc2nc(C(=O)NC(C)(C)CN)nc(N[C@H]3CCCCC3N=C(N)N)c2c1
InChIInChI=1S/C21H32N8O/c1-12-8-9-14-13(10-12)17(26-15-6-4-5-7-16(15)27-20(23)24)28-18(25-14)19(30)29-21(2,3)11-22/h8-10,15-16H,4-7,11,22H2,1-3H3,(H,29,30)(H4,23,24,27)(H,25,26,28)/t15-,16?/m0/s1
InChIKeyXGEOTNPUFAFLEZ-VYRBHSGPSA-N
XLogP1.40
TPSA157.33 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 51.40
H-Bond Donors ≤ 55
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

4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-N-(3,3-dimethylbutyl)-6-methylquinazoline-2-carboxamide
CID 68581712
N-(cyclopentylmethyl)-4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide
CID 68583981
4-[[(1S,2R)-2-[(1-amino-2-methoxyethylidene)amino]cyclohexyl]amino]-N-(1-methoxy-2-methylpropan-2-yl)-6-methylquinazoline-2-carboxamide;dihydrochloride
CID 68697533
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]-6-methyl-N-(3-methylbutyl)quinazoline-2-carboxamide
CID 68581880
4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-octylquinazoline-2-carboxamide
CID 87504976
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-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-N-(4-methoxyphenyl)-6-methylquinazoline-2-carboxamide
CID 68582532
4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-[(1R)-1-phenylethyl]quinazoline-2-carboxamide
CID 87506104
methyl 2-[[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carbonyl]amino]-3-methylpentanoate
CID 87504914

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-2-methylpropan-2-yl)-4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide?
The IUPAC name of N-(1-amino-2-methylpropan-2-yl)-4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide (CID 68584103) is N-(1-amino-2-methylpropan-2-yl)-4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide.
What is the SMILES notation for N-(1-amino-2-methylpropan-2-yl)-4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide?
The canonical SMILES for N-(1-amino-2-methylpropan-2-yl)-4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide is Cc1ccc2nc(C(=O)NC(C)(C)CN)nc(N[C@H]3CCCCC3N=C(N)N)c2c1.
What is the InChIKey of N-(1-amino-2-methylpropan-2-yl)-4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide?
The InChIKey is XGEOTNPUFAFLEZ-VYRBHSGPSA-N. The full InChI is InChI=1S/C21H32N8O/c1-12-8-9-14-13(10-12)17(26-15-6-4-5-7-16(15)27-20(23)24)28-18(25-14)19(30)29-21(2,3)11-22/h8-10,15-16H,4-7,11,22H2,1-3H3,(H,29,30)(H4,23,24,27)(H,25,26,28)/t15-,16?/m0/s1.
What are the key properties of N-(1-amino-2-methylpropan-2-yl)-4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide?
N-(1-amino-2-methylpropan-2-yl)-4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide has a molecular weight of 412.54 g/mol, XLogP of 1.40, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-2-methylpropan-2-yl)-4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide is sourced from PubChem (CID 68584103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).