4-[[(1S,2R)-2-[[amino-(methoxyamino)methylidene]amino]cyclohexyl]amino]-N-ethyl-N,6-dimethylquinazoline-2-carboxamide

C21H31N7O2 — CID 87543250

IUPAC4-[[(1S,2R)-2-[[amino-(methoxyamino)methylidene]amino]cyclohexyl]amino]-N-ethyl-N,6-dimethylquinazoline-2-carboxamide
SMILESCCN(C)C(=O)c1nc(N[C@H]2CCCCC2/N=C(\N)NOC)c2cc(C)ccc2n1
InChIInChI=1S/C21H31N7O2/c1-5-28(3)20(29)19-23-15-11-10-13(2)12-14(15)18(26-19)24-16-8-6-7-9-17(16)25-21(22)27-30-4/h10-12,16-17H,5-9H2,1-4H3,(H3,22,25,27)(H,23,24,26)/t16-,17?/m0/s1
InChIKeyDKQHROGKPWKTOI-BHWOMJMDSA-N
MW413.53 g/mol
LogP2.22
Rot. Bonds6

About 4-[[(1S,2R)-2-[[amino-(methoxyamino)methylidene]amino]cyclohexyl]amino]-N-ethyl-N,6-dimethylquinazoline-2-carboxamide

4-[[(1S,2R)-2-[[amino-(methoxyamino)methylidene]amino]cyclohexyl]amino]-N-ethyl-N,6-dimethylquinazoline-2-carboxamide (PubChem CID 87543250) has the molecular formula C21H31N7O2 and a molecular weight of 413.53 g/mol. Its IUPAC name is 4-[[(1S,2R)-2-[[amino-(methoxyamino)methylidene]amino]cyclohexyl]amino]-N-ethyl-N,6-dimethylquinazoline-2-carboxamide.

Molecular Properties

Compound Name4-[[(1S,2R)-2-[[amino-(methoxyamino)methylidene]amino]cyclohexyl]amino]-N-ethyl-N,6-dimethylquinazoline-2-carboxamide
PubChem CID87543250
Molecular FormulaC21H31N7O2
Molecular Weight413.53 g/mol
Exact Mass413.25
IUPAC Name4-[[(1S,2R)-2-[[amino-(methoxyamino)methylidene]amino]cyclohexyl]amino]-N-ethyl-N,6-dimethylquinazoline-2-carboxamide
SMILESCCN(C)C(=O)c1nc(N[C@H]2CCCCC2/N=C(\N)NOC)c2cc(C)ccc2n1
InChIInChI=1S/C21H31N7O2/c1-5-28(3)20(29)19-23-15-11-10-13(2)12-14(15)18(26-19)24-16-8-6-7-9-17(16)25-21(22)27-30-4/h10-12,16-17H,5-9H2,1-4H3,(H3,22,25,27)(H,23,24,26)/t16-,17?/m0/s1
InChIKeyDKQHROGKPWKTOI-BHWOMJMDSA-N
XLogP2.22
TPSA117.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.53
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,2R)-2-[[amino-(methoxyamino)methylidene]amino]cyclohexyl]amino]-N-ethyl-N,6-dimethylquinazoline-2-carboxamide?
The IUPAC name of 4-[[(1S,2R)-2-[[amino-(methoxyamino)methylidene]amino]cyclohexyl]amino]-N-ethyl-N,6-dimethylquinazoline-2-carboxamide (CID 87543250) is 4-[[(1S,2R)-2-[[amino-(methoxyamino)methylidene]amino]cyclohexyl]amino]-N-ethyl-N,6-dimethylquinazoline-2-carboxamide.
What is the SMILES notation for 4-[[(1S,2R)-2-[[amino-(methoxyamino)methylidene]amino]cyclohexyl]amino]-N-ethyl-N,6-dimethylquinazoline-2-carboxamide?
The canonical SMILES for 4-[[(1S,2R)-2-[[amino-(methoxyamino)methylidene]amino]cyclohexyl]amino]-N-ethyl-N,6-dimethylquinazoline-2-carboxamide is CCN(C)C(=O)c1nc(N[C@H]2CCCCC2/N=C(\N)NOC)c2cc(C)ccc2n1.
What is the InChIKey of 4-[[(1S,2R)-2-[[amino-(methoxyamino)methylidene]amino]cyclohexyl]amino]-N-ethyl-N,6-dimethylquinazoline-2-carboxamide?
The InChIKey is DKQHROGKPWKTOI-BHWOMJMDSA-N. The full InChI is InChI=1S/C21H31N7O2/c1-5-28(3)20(29)19-23-15-11-10-13(2)12-14(15)18(26-19)24-16-8-6-7-9-17(16)25-21(22)27-30-4/h10-12,16-17H,5-9H2,1-4H3,(H3,22,25,27)(H,23,24,26)/t16-,17?/m0/s1.
What are the key properties of 4-[[(1S,2R)-2-[[amino-(methoxyamino)methylidene]amino]cyclohexyl]amino]-N-ethyl-N,6-dimethylquinazoline-2-carboxamide?
4-[[(1S,2R)-2-[[amino-(methoxyamino)methylidene]amino]cyclohexyl]amino]-N-ethyl-N,6-dimethylquinazoline-2-carboxamide has a molecular weight of 413.53 g/mol, XLogP of 2.22, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,2R)-2-[[amino-(methoxyamino)methylidene]amino]cyclohexyl]amino]-N-ethyl-N,6-dimethylquinazoline-2-carboxamide is sourced from PubChem (CID 87543250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).