[3-(4,5-diamino-3-pyridinyl)phenyl]methylcarbamic acid

C13H14N4O2 — CID 155070178

IUPAC[3-(4,5-diamino-3-pyridinyl)phenyl]methylcarbamic acid
SMILESNc1cncc(-c2cccc(CNC(=O)O)c2)c1N
InChIInChI=1S/C13H14N4O2/c14-11-7-16-6-10(12(11)15)9-3-1-2-8(4-9)5-17-13(18)19/h1-4,6-7,17H,5,14H2,(H2,15,16)(H,18,19)
InChIKeyCEBKCNTWEVWFEG-UHFFFAOYSA-N
MW258.28 g/mol
LogP1.68
Rot. Bonds3

About [3-(4,5-diamino-3-pyridinyl)phenyl]methylcarbamic acid

[3-(4,5-diamino-3-pyridinyl)phenyl]methylcarbamic acid (PubChem CID 155070178) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is [3-(4,5-diamino-3-pyridinyl)phenyl]methylcarbamic acid.

Molecular Properties

Compound Name[3-(4,5-diamino-3-pyridinyl)phenyl]methylcarbamic acid
PubChem CID155070178
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC Name[3-(4,5-diamino-3-pyridinyl)phenyl]methylcarbamic acid
SMILESNc1cncc(-c2cccc(CNC(=O)O)c2)c1N
InChIInChI=1S/C13H14N4O2/c14-11-7-16-6-10(12(11)15)9-3-1-2-8(4-9)5-17-13(18)19/h1-4,6-7,17H,5,14H2,(H2,15,16)(H,18,19)
InChIKeyCEBKCNTWEVWFEG-UHFFFAOYSA-N
XLogP1.68
TPSA114.26 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(4,5-diamino-3-pyridinyl)phenyl]methylcarbamic acid?
The IUPAC name of [3-(4,5-diamino-3-pyridinyl)phenyl]methylcarbamic acid (CID 155070178) is [3-(4,5-diamino-3-pyridinyl)phenyl]methylcarbamic acid.
What is the SMILES notation for [3-(4,5-diamino-3-pyridinyl)phenyl]methylcarbamic acid?
The canonical SMILES for [3-(4,5-diamino-3-pyridinyl)phenyl]methylcarbamic acid is Nc1cncc(-c2cccc(CNC(=O)O)c2)c1N.
What is the InChIKey of [3-(4,5-diamino-3-pyridinyl)phenyl]methylcarbamic acid?
The InChIKey is CEBKCNTWEVWFEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2/c14-11-7-16-6-10(12(11)15)9-3-1-2-8(4-9)5-17-13(18)19/h1-4,6-7,17H,5,14H2,(H2,15,16)(H,18,19).
What are the key properties of [3-(4,5-diamino-3-pyridinyl)phenyl]methylcarbamic acid?
[3-(4,5-diamino-3-pyridinyl)phenyl]methylcarbamic acid has a molecular weight of 258.28 g/mol, XLogP of 1.68, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4,5-diamino-3-pyridinyl)phenyl]methylcarbamic acid is sourced from PubChem (CID 155070178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).