4-[[(1S,2R)-2-[(1-amino-3-methoxypropylidene)amino]cyclohexyl]amino]-N-(3-methoxypropyl)-6-methylquinazoline-2-carboxamide

C24H36N6O3 — CID 16660764

IUPAC4-[[(1S,2R)-2-[(1-amino-3-methoxypropylidene)amino]cyclohexyl]amino]-N-(3-methoxypropyl)-6-methylquinazoline-2-carboxamide
SMILESCOCCCNC(=O)c1nc(N[C@H]2CCCCC2/N=C(/N)CCOC)c2cc(C)ccc2n1
InChIInChI=1S/C24H36N6O3/c1-16-9-10-18-17(15-16)22(30-23(28-18)24(31)26-12-6-13-32-2)29-20-8-5-4-7-19(20)27-21(25)11-14-33-3/h9-10,15,19-20H,4-8,11-14H2,1-3H3,(H2,25,27)(H,26,31)(H,28,29,30)/t19?,20-/m0/s1
InChIKeyZEDYICSCPWYWEJ-ANYOKISRSA-N
MW456.59 g/mol
LogP2.82
Rot. Bonds11

About 4-[[(1S,2R)-2-[(1-amino-3-methoxypropylidene)amino]cyclohexyl]amino]-N-(3-methoxypropyl)-6-methylquinazoline-2-carboxamide

4-[[(1S,2R)-2-[(1-amino-3-methoxypropylidene)amino]cyclohexyl]amino]-N-(3-methoxypropyl)-6-methylquinazoline-2-carboxamide (PubChem CID 16660764) has the molecular formula C24H36N6O3 and a molecular weight of 456.59 g/mol. Its IUPAC name is 4-[[(1S,2R)-2-[(1-amino-3-methoxypropylidene)amino]cyclohexyl]amino]-N-(3-methoxypropyl)-6-methylquinazoline-2-carboxamide.

Molecular Properties

Compound Name4-[[(1S,2R)-2-[(1-amino-3-methoxypropylidene)amino]cyclohexyl]amino]-N-(3-methoxypropyl)-6-methylquinazoline-2-carboxamide
PubChem CID16660764
Molecular FormulaC24H36N6O3
Molecular Weight456.59 g/mol
Exact Mass456.28
IUPAC Name4-[[(1S,2R)-2-[(1-amino-3-methoxypropylidene)amino]cyclohexyl]amino]-N-(3-methoxypropyl)-6-methylquinazoline-2-carboxamide
SMILESCOCCCNC(=O)c1nc(N[C@H]2CCCCC2/N=C(/N)CCOC)c2cc(C)ccc2n1
InChIInChI=1S/C24H36N6O3/c1-16-9-10-18-17(15-16)22(30-23(28-18)24(31)26-12-6-13-32-2)29-20-8-5-4-7-19(20)27-21(25)11-14-33-3/h9-10,15,19-20H,4-8,11-14H2,1-3H3,(H2,25,27)(H,26,31)(H,28,29,30)/t19?,20-/m0/s1
InChIKeyZEDYICSCPWYWEJ-ANYOKISRSA-N
XLogP2.82
TPSA123.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 52.82
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]-N-(2-ethoxyethyl)-6-methylquinazoline-2-carboxamide
CID 16661074
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
ethyl 3-[[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carbonyl]amino]propanoate
CID 87506406
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-hydroxypropylidene)amino]cyclohexyl]amino]-6-methyl-N-(2-methylpropyl)quinazoline-2-carboxamide;dihydrochloride
CID 68695050
4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(3-phenylpropyl)quinazoline-2-carboxamide
CID 87506190
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]-6-methyl-N-(3-methylbutyl)quinazoline-2-carboxamide
CID 68581880
4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-N-(3,3-dimethylbutyl)-6-methylquinazoline-2-carboxamide
CID 68581712
N-(cyclopropylmethyl)-4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide;dihydrochloride
CID 68582072

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,2R)-2-[(1-amino-3-methoxypropylidene)amino]cyclohexyl]amino]-N-(3-methoxypropyl)-6-methylquinazoline-2-carboxamide?
The IUPAC name of 4-[[(1S,2R)-2-[(1-amino-3-methoxypropylidene)amino]cyclohexyl]amino]-N-(3-methoxypropyl)-6-methylquinazoline-2-carboxamide (CID 16660764) is 4-[[(1S,2R)-2-[(1-amino-3-methoxypropylidene)amino]cyclohexyl]amino]-N-(3-methoxypropyl)-6-methylquinazoline-2-carboxamide.
What is the SMILES notation for 4-[[(1S,2R)-2-[(1-amino-3-methoxypropylidene)amino]cyclohexyl]amino]-N-(3-methoxypropyl)-6-methylquinazoline-2-carboxamide?
The canonical SMILES for 4-[[(1S,2R)-2-[(1-amino-3-methoxypropylidene)amino]cyclohexyl]amino]-N-(3-methoxypropyl)-6-methylquinazoline-2-carboxamide is COCCCNC(=O)c1nc(N[C@H]2CCCCC2/N=C(/N)CCOC)c2cc(C)ccc2n1.
What is the InChIKey of 4-[[(1S,2R)-2-[(1-amino-3-methoxypropylidene)amino]cyclohexyl]amino]-N-(3-methoxypropyl)-6-methylquinazoline-2-carboxamide?
The InChIKey is ZEDYICSCPWYWEJ-ANYOKISRSA-N. The full InChI is InChI=1S/C24H36N6O3/c1-16-9-10-18-17(15-16)22(30-23(28-18)24(31)26-12-6-13-32-2)29-20-8-5-4-7-19(20)27-21(25)11-14-33-3/h9-10,15,19-20H,4-8,11-14H2,1-3H3,(H2,25,27)(H,26,31)(H,28,29,30)/t19?,20-/m0/s1.
What are the key properties of 4-[[(1S,2R)-2-[(1-amino-3-methoxypropylidene)amino]cyclohexyl]amino]-N-(3-methoxypropyl)-6-methylquinazoline-2-carboxamide?
4-[[(1S,2R)-2-[(1-amino-3-methoxypropylidene)amino]cyclohexyl]amino]-N-(3-methoxypropyl)-6-methylquinazoline-2-carboxamide has a molecular weight of 456.59 g/mol, XLogP of 2.82, 11 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-3-methoxypropylidene)amino]cyclohexyl]amino]-N-(3-methoxypropyl)-6-methylquinazoline-2-carboxamide is sourced from PubChem (CID 16660764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).