pyridin-4-ylmethyl N-(diaminomethylidene)carbamate

C8H10N4O2 — CID 175822954

IUPACpyridin-4-ylmethyl N-(diaminomethylidene)carbamate
SMILESNC(N)=NC(=O)OCc1ccncc1
InChIInChI=1S/C8H10N4O2/c9-7(10)12-8(13)14-5-6-1-3-11-4-2-6/h1-4H,5H2,(H4,9,10,12,13)
InChIKeyDSOALVHGFNYPDF-UHFFFAOYSA-N
MW194.19 g/mol
LogP-0.01
Rot. Bonds2

About pyridin-4-ylmethyl N-(diaminomethylidene)carbamate

pyridin-4-ylmethyl N-(diaminomethylidene)carbamate (PubChem CID 175822954) has the molecular formula C8H10N4O2 and a molecular weight of 194.19 g/mol. Its IUPAC name is pyridin-4-ylmethyl N-(diaminomethylidene)carbamate.

Molecular Properties

Compound Namepyridin-4-ylmethyl N-(diaminomethylidene)carbamate
PubChem CID175822954
Molecular FormulaC8H10N4O2
Molecular Weight194.19 g/mol
Exact Mass194.08
IUPAC Namepyridin-4-ylmethyl N-(diaminomethylidene)carbamate
SMILESNC(N)=NC(=O)OCc1ccncc1
InChIInChI=1S/C8H10N4O2/c9-7(10)12-8(13)14-5-6-1-3-11-4-2-6/h1-4H,5H2,(H4,9,10,12,13)
InChIKeyDSOALVHGFNYPDF-UHFFFAOYSA-N
XLogP-0.01
TPSA103.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

pyridin-4-ylmethoxymethanethioic S-acid
CID 145333664
3-O-[[3-[[3-oxo-3-(pyridin-4-ylmethoxy)propanoyl]oxymethyl]phenyl]methyl] 1-O-(pyridin-4-ylmethyl) propanedioate
CID 135011769
pyridin-4-ylmethyl N-tert-butylcarbamate
CID 59402004
2-pyridin-3-ylethyl N-(diaminomethylidene)carbamate
CID 142116410
ethane;1-O-ethyl 2-O-(pyridin-4-ylmethyl) oxalate
CID 145065639
N-(diaminomethylidene)pyridine-4-carboxamide
CID 14045774
bis(pyridin-4-ylmethyl) pyridine-2,6-dicarboxylate
CID 101348093
O-(pyridin-4-ylmethyl) ethanethioate
CID 75412608
pyridin-4-ylmethyl 2-(4-aminophenyl)acetate
CID 61321694
2-(pyridin-4-ylmethyl)guanidine;tetrahydrochloride
CID 23471478
[4-methoxy-3-(trifluoromethyl)phenyl]methyl N-(diaminomethylidene)carbamate;hydrochloride
CID 22435440
2-(N'-phenylmethoxycarbonylcarbamimidoyl)benzoic acid
CID 54000944

Frequently Asked Questions

What is the IUPAC name of pyridin-4-ylmethyl N-(diaminomethylidene)carbamate?
The IUPAC name of pyridin-4-ylmethyl N-(diaminomethylidene)carbamate (CID 175822954) is pyridin-4-ylmethyl N-(diaminomethylidene)carbamate.
What is the SMILES notation for pyridin-4-ylmethyl N-(diaminomethylidene)carbamate?
The canonical SMILES for pyridin-4-ylmethyl N-(diaminomethylidene)carbamate is NC(N)=NC(=O)OCc1ccncc1.
What is the InChIKey of pyridin-4-ylmethyl N-(diaminomethylidene)carbamate?
The InChIKey is DSOALVHGFNYPDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4O2/c9-7(10)12-8(13)14-5-6-1-3-11-4-2-6/h1-4H,5H2,(H4,9,10,12,13).
What are the key properties of pyridin-4-ylmethyl N-(diaminomethylidene)carbamate?
pyridin-4-ylmethyl N-(diaminomethylidene)carbamate has a molecular weight of 194.19 g/mol, XLogP of -0.01, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-4-ylmethyl N-(diaminomethylidene)carbamate is sourced from PubChem (CID 175822954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).