4-[[(1S,2R)-2-[(1-amino-2-methoxyethylidene)amino]cyclohexyl]amino]-N-(2-ethoxyethyl)-6-methylquinazoline-2-carboxamide

C23H34N6O3 — CID 16661074

IUPAC4-[[(1S,2R)-2-[(1-amino-2-methoxyethylidene)amino]cyclohexyl]amino]-N-(2-ethoxyethyl)-6-methylquinazoline-2-carboxamide
SMILESCCOCCNC(=O)c1nc(N[C@H]2CCCCC2/N=C(/N)COC)c2cc(C)ccc2n1
InChIInChI=1S/C23H34N6O3/c1-4-32-12-11-25-23(30)22-27-17-10-9-15(2)13-16(17)21(29-22)28-19-8-6-5-7-18(19)26-20(24)14-31-3/h9-10,13,18-19H,4-8,11-12,14H2,1-3H3,(H2,24,26)(H,25,30)(H,27,28,29)/t18?,19-/m0/s1
InChIKeyPVPMAIFREWEKMZ-GGYWPGCISA-N
MW442.56 g/mol
LogP2.43
Rot. Bonds10

About 4-[[(1S,2R)-2-[(1-amino-2-methoxyethylidene)amino]cyclohexyl]amino]-N-(2-ethoxyethyl)-6-methylquinazoline-2-carboxamide

4-[[(1S,2R)-2-[(1-amino-2-methoxyethylidene)amino]cyclohexyl]amino]-N-(2-ethoxyethyl)-6-methylquinazoline-2-carboxamide (PubChem CID 16661074) has the molecular formula C23H34N6O3 and a molecular weight of 442.56 g/mol. Its IUPAC name is 4-[[(1S,2R)-2-[(1-amino-2-methoxyethylidene)amino]cyclohexyl]amino]-N-(2-ethoxyethyl)-6-methylquinazoline-2-carboxamide.

Molecular Properties

Compound Name4-[[(1S,2R)-2-[(1-amino-2-methoxyethylidene)amino]cyclohexyl]amino]-N-(2-ethoxyethyl)-6-methylquinazoline-2-carboxamide
PubChem CID16661074
Molecular FormulaC23H34N6O3
Molecular Weight442.56 g/mol
Exact Mass442.27
IUPAC Name4-[[(1S,2R)-2-[(1-amino-2-methoxyethylidene)amino]cyclohexyl]amino]-N-(2-ethoxyethyl)-6-methylquinazoline-2-carboxamide
SMILESCCOCCNC(=O)c1nc(N[C@H]2CCCCC2/N=C(/N)COC)c2cc(C)ccc2n1
InChIInChI=1S/C23H34N6O3/c1-4-32-12-11-25-23(30)22-27-17-10-9-15(2)13-16(17)21(29-22)28-19-8-6-5-7-18(19)26-20(24)14-31-3/h9-10,13,18-19H,4-8,11-12,14H2,1-3H3,(H2,24,26)(H,25,30)(H,27,28,29)/t18?,19-/m0/s1
InChIKeyPVPMAIFREWEKMZ-GGYWPGCISA-N
XLogP2.43
TPSA123.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

4-[[(1S,2R)-2-[(1-amino-2-methoxyethylidene)amino]cyclohexyl]amino]-6-methyl-N-(2-methylpropyl)quinazoline-2-carboxamide;dihydrochloride
CID 68694922
4-[[(1S,2R)-2-[(1-amino-3-methoxypropylidene)amino]cyclohexyl]amino]-N-(3-methoxypropyl)-6-methylquinazoline-2-carboxamide
CID 16660764
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
ethyl 3-[[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carbonyl]amino]propanoate
CID 87506406
4-[[(1S,2R)-2-(1-aminoethylideneamino)cyclohexyl]amino]-N-butyl-6-methylquinazoline-2-carboxamide
CID 68696717
4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-octylquinazoline-2-carboxamide
CID 87504976
4-[[(1S,2R)-2-(1-aminoethylideneamino)cyclohexyl]amino]-N-(2-fluoroethyl)-6-methylquinazoline-2-carboxamide
CID 87542175
N-(cyclopentylmethyl)-4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide
CID 68583981
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
N-(cyclopropylmethyl)-4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide;dihydrochloride
CID 68582072
4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-N-[2-(4-methoxyphenyl)ethyl]-6-methylquinazoline-2-carboxamide;dihydrochloride
CID 68584092

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,2R)-2-[(1-amino-2-methoxyethylidene)amino]cyclohexyl]amino]-N-(2-ethoxyethyl)-6-methylquinazoline-2-carboxamide?
The IUPAC name of 4-[[(1S,2R)-2-[(1-amino-2-methoxyethylidene)amino]cyclohexyl]amino]-N-(2-ethoxyethyl)-6-methylquinazoline-2-carboxamide (CID 16661074) is 4-[[(1S,2R)-2-[(1-amino-2-methoxyethylidene)amino]cyclohexyl]amino]-N-(2-ethoxyethyl)-6-methylquinazoline-2-carboxamide.
What is the SMILES notation for 4-[[(1S,2R)-2-[(1-amino-2-methoxyethylidene)amino]cyclohexyl]amino]-N-(2-ethoxyethyl)-6-methylquinazoline-2-carboxamide?
The canonical SMILES for 4-[[(1S,2R)-2-[(1-amino-2-methoxyethylidene)amino]cyclohexyl]amino]-N-(2-ethoxyethyl)-6-methylquinazoline-2-carboxamide is CCOCCNC(=O)c1nc(N[C@H]2CCCCC2/N=C(/N)COC)c2cc(C)ccc2n1.
What is the InChIKey of 4-[[(1S,2R)-2-[(1-amino-2-methoxyethylidene)amino]cyclohexyl]amino]-N-(2-ethoxyethyl)-6-methylquinazoline-2-carboxamide?
The InChIKey is PVPMAIFREWEKMZ-GGYWPGCISA-N. The full InChI is InChI=1S/C23H34N6O3/c1-4-32-12-11-25-23(30)22-27-17-10-9-15(2)13-16(17)21(29-22)28-19-8-6-5-7-18(19)26-20(24)14-31-3/h9-10,13,18-19H,4-8,11-12,14H2,1-3H3,(H2,24,26)(H,25,30)(H,27,28,29)/t18?,19-/m0/s1.
What are the key properties of 4-[[(1S,2R)-2-[(1-amino-2-methoxyethylidene)amino]cyclohexyl]amino]-N-(2-ethoxyethyl)-6-methylquinazoline-2-carboxamide?
4-[[(1S,2R)-2-[(1-amino-2-methoxyethylidene)amino]cyclohexyl]amino]-N-(2-ethoxyethyl)-6-methylquinazoline-2-carboxamide has a molecular weight of 442.56 g/mol, XLogP of 2.43, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,2R)-2-[(1-amino-2-methoxyethylidene)amino]cyclohexyl]amino]-N-(2-ethoxyethyl)-6-methylquinazoline-2-carboxamide is sourced from PubChem (CID 16661074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).