ethyl 4-[2-(diaminomethylideneamino)-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C14H19N5O2 — CID 144802146

IUPACethyl 4-[2-(diaminomethylideneamino)-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCCOC(=O)N1CC=C(c2cccnc2N=C(N)N)CC1
InChIInChI=1S/C14H19N5O2/c1-2-21-14(20)19-8-5-10(6-9-19)11-4-3-7-17-12(11)18-13(15)16/h3-5,7H,2,6,8-9H2,1H3,(H4,15,16,17,18)
InChIKeyUVBHDSIWFLKWOU-UHFFFAOYSA-N
MW289.34 g/mol
LogP1.23
Rot. Bonds3

About ethyl 4-[2-(diaminomethylideneamino)-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate

ethyl 4-[2-(diaminomethylideneamino)-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 144802146) has the molecular formula C14H19N5O2 and a molecular weight of 289.34 g/mol. Its IUPAC name is ethyl 4-[2-(diaminomethylideneamino)-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(diaminomethylideneamino)-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID144802146
Molecular FormulaC14H19N5O2
Molecular Weight289.34 g/mol
Exact Mass289.15
IUPAC Nameethyl 4-[2-(diaminomethylideneamino)-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCCOC(=O)N1CC=C(c2cccnc2N=C(N)N)CC1
InChIInChI=1S/C14H19N5O2/c1-2-21-14(20)19-8-5-10(6-9-19)11-4-3-7-17-12(11)18-13(15)16/h3-5,7H,2,6,8-9H2,1H3,(H4,15,16,17,18)
InChIKeyUVBHDSIWFLKWOU-UHFFFAOYSA-N
XLogP1.23
TPSA106.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-[4-(2-fluoro-3-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 59326965
ethyl 4-[(E)-N'-(3-nitro-2-pyridinyl)carbamimidoyl]piperazine-1-carboxylate
CID 133185650
ethyl 4-hydroxy-3,6-dihydro-2H-pyridine-1-carboxylate
CID 13067814
benzyl 4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 44633230
4-(4-ethoxy-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 175762548
1-[4-[2-(4-aminophenoxy)-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 59373928
ethyl 4-(2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 6622349
tert-butyl 4-thieno[2,3-b]pyridin-3-yl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 139630002
benzyl 4-(3-fluoro-5-methyl-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 163734698
4-[[(E)-N'-[3-[1-(3-aminoazetidine-1-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-pyridinyl]carbamimidoyl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 144802205
ethyl 4-[2-[4-[methyl(quinolin-8-ylmethyl)carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 121434754
ethyl 4-pyrrolidin-1-yl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 12582758

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(diaminomethylideneamino)-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(diaminomethylideneamino)-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 144802146) is ethyl 4-[2-(diaminomethylideneamino)-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(diaminomethylideneamino)-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(diaminomethylideneamino)-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate is CCOC(=O)N1CC=C(c2cccnc2N=C(N)N)CC1.
What is the InChIKey of ethyl 4-[2-(diaminomethylideneamino)-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is UVBHDSIWFLKWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O2/c1-2-21-14(20)19-8-5-10(6-9-19)11-4-3-7-17-12(11)18-13(15)16/h3-5,7H,2,6,8-9H2,1H3,(H4,15,16,17,18).
What are the key properties of ethyl 4-[2-(diaminomethylideneamino)-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
ethyl 4-[2-(diaminomethylideneamino)-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 289.34 g/mol, XLogP of 1.23, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(diaminomethylideneamino)-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 144802146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).