ethyl 3-[[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carbonyl]amino]propanoate

C22H31N7O3 — CID 87506406

IUPACethyl 3-[[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carbonyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)c1nc(NC2CCCCC2N=C(N)N)c2cc(C)ccc2n1
InChIInChI=1S/C22H31N7O3/c1-3-32-18(30)10-11-25-21(31)20-26-15-9-8-13(2)12-14(15)19(29-20)27-16-6-4-5-7-17(16)28-22(23)24/h8-9,12,16-17H,3-7,10-11H2,1-2H3,(H,25,31)(H4,23,24,28)(H,26,27,29)
InChIKeyMSSWGAONKLTHMA-UHFFFAOYSA-N
MW441.54 g/mol
LogP1.62
Rot. Bonds8

About ethyl 3-[[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carbonyl]amino]propanoate

ethyl 3-[[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carbonyl]amino]propanoate (PubChem CID 87506406) has the molecular formula C22H31N7O3 and a molecular weight of 441.54 g/mol. Its IUPAC name is ethyl 3-[[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carbonyl]amino]propanoate
PubChem CID87506406
Molecular FormulaC22H31N7O3
Molecular Weight441.54 g/mol
Exact Mass441.25
IUPAC Nameethyl 3-[[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carbonyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)c1nc(NC2CCCCC2N=C(N)N)c2cc(C)ccc2n1
InChIInChI=1S/C22H31N7O3/c1-3-32-18(30)10-11-25-21(31)20-26-15-9-8-13(2)12-14(15)19(29-20)27-16-6-4-5-7-17(16)28-22(23)24/h8-9,12,16-17H,3-7,10-11H2,1-2H3,(H,25,31)(H4,23,24,28)(H,26,27,29)
InChIKeyMSSWGAONKLTHMA-UHFFFAOYSA-N
XLogP1.62
TPSA157.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 51.62
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

4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-octylquinazoline-2-carboxamide
CID 87504976
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-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(3-phenylpropyl)quinazoline-2-carboxamide
CID 87506190
4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-N-[2-(4-methoxyphenyl)ethyl]-6-methylquinazoline-2-carboxamide;dihydrochloride
CID 68584092
4-[[(1S,2R)-2-(1-aminoethylideneamino)cyclohexyl]amino]-N-butyl-6-methylquinazoline-2-carboxamide
CID 68696717
4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-N-[(4-methoxyphenyl)methyl]-6-methylquinazoline-2-carboxamide;dihydrochloride
CID 68582194
4-[[(1S,2R)-2-(1-aminoethylideneamino)cyclohexyl]amino]-N-(2-fluoroethyl)-6-methylquinazoline-2-carboxamide
CID 87542175
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-(2-ethoxyethyl)-6-methylquinazoline-2-carboxamide
CID 16661074

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carbonyl]amino]propanoate?
The IUPAC name of ethyl 3-[[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carbonyl]amino]propanoate (CID 87506406) is ethyl 3-[[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carbonyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carbonyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carbonyl]amino]propanoate is CCOC(=O)CCNC(=O)c1nc(NC2CCCCC2N=C(N)N)c2cc(C)ccc2n1.
What is the InChIKey of ethyl 3-[[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carbonyl]amino]propanoate?
The InChIKey is MSSWGAONKLTHMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N7O3/c1-3-32-18(30)10-11-25-21(31)20-26-15-9-8-13(2)12-14(15)19(29-20)27-16-6-4-5-7-17(16)28-22(23)24/h8-9,12,16-17H,3-7,10-11H2,1-2H3,(H,25,31)(H4,23,24,28)(H,26,27,29).
What are the key properties of ethyl 3-[[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carbonyl]amino]propanoate?
ethyl 3-[[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carbonyl]amino]propanoate has a molecular weight of 441.54 g/mol, XLogP of 1.62, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carbonyl]amino]propanoate is sourced from PubChem (CID 87506406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).