tert-butyl 2-[4-(dimethylaminomethylideneamino)-7-methylimidazo[4,5-c]pyridin-1-yl]acetate

C16H23N5O2 — CID 102206371

IUPACtert-butyl 2-[4-(dimethylaminomethylideneamino)-7-methylimidazo[4,5-c]pyridin-1-yl]acetate
SMILESCc1cnc(/N=C/N(C)C)c2ncn(CC(=O)OC(C)(C)C)c12
InChIInChI=1S/C16H23N5O2/c1-11-7-17-15(19-9-20(5)6)13-14(11)21(10-18-13)8-12(22)23-16(2,3)4/h7,9-10H,8H2,1-6H3/b19-9+
InChIKeyKHUAYWRFSWRUFC-DJKKODMXSA-N
MW317.39 g/mol
LogP2.30
Rot. Bonds4

About tert-butyl 2-[4-(dimethylaminomethylideneamino)-7-methylimidazo[4,5-c]pyridin-1-yl]acetate

tert-butyl 2-[4-(dimethylaminomethylideneamino)-7-methylimidazo[4,5-c]pyridin-1-yl]acetate (PubChem CID 102206371) has the molecular formula C16H23N5O2 and a molecular weight of 317.39 g/mol. Its IUPAC name is tert-butyl 2-[4-(dimethylaminomethylideneamino)-7-methylimidazo[4,5-c]pyridin-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-(dimethylaminomethylideneamino)-7-methylimidazo[4,5-c]pyridin-1-yl]acetate
PubChem CID102206371
Molecular FormulaC16H23N5O2
Molecular Weight317.39 g/mol
Exact Mass317.19
IUPAC Nametert-butyl 2-[4-(dimethylaminomethylideneamino)-7-methylimidazo[4,5-c]pyridin-1-yl]acetate
SMILESCc1cnc(/N=C/N(C)C)c2ncn(CC(=O)OC(C)(C)C)c12
InChIInChI=1S/C16H23N5O2/c1-11-7-17-15(19-9-20(5)6)13-14(11)21(10-18-13)8-12(22)23-16(2,3)4/h7,9-10H,8H2,1-6H3/b19-9+
InChIKeyKHUAYWRFSWRUFC-DJKKODMXSA-N
XLogP2.30
TPSA72.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.30
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(dimethylaminomethylideneamino)-7-methylimidazo[4,5-c]pyridin-1-yl]acetate?
The IUPAC name of tert-butyl 2-[4-(dimethylaminomethylideneamino)-7-methylimidazo[4,5-c]pyridin-1-yl]acetate (CID 102206371) is tert-butyl 2-[4-(dimethylaminomethylideneamino)-7-methylimidazo[4,5-c]pyridin-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[4-(dimethylaminomethylideneamino)-7-methylimidazo[4,5-c]pyridin-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[4-(dimethylaminomethylideneamino)-7-methylimidazo[4,5-c]pyridin-1-yl]acetate is Cc1cnc(/N=C/N(C)C)c2ncn(CC(=O)OC(C)(C)C)c12.
What is the InChIKey of tert-butyl 2-[4-(dimethylaminomethylideneamino)-7-methylimidazo[4,5-c]pyridin-1-yl]acetate?
The InChIKey is KHUAYWRFSWRUFC-DJKKODMXSA-N. The full InChI is InChI=1S/C16H23N5O2/c1-11-7-17-15(19-9-20(5)6)13-14(11)21(10-18-13)8-12(22)23-16(2,3)4/h7,9-10H,8H2,1-6H3/b19-9+.
What are the key properties of tert-butyl 2-[4-(dimethylaminomethylideneamino)-7-methylimidazo[4,5-c]pyridin-1-yl]acetate?
tert-butyl 2-[4-(dimethylaminomethylideneamino)-7-methylimidazo[4,5-c]pyridin-1-yl]acetate has a molecular weight of 317.39 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(dimethylaminomethylideneamino)-7-methylimidazo[4,5-c]pyridin-1-yl]acetate is sourced from PubChem (CID 102206371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).