pyridin-3-ylmethyl N-[[4-[(2-amino-5-pyridin-4-ylphenyl)carbamoyl]phenyl]methyl]carbamate

C26H23N5O3 — CID 59737468

IUPACpyridin-3-ylmethyl N-[[4-[(2-amino-5-pyridin-4-ylphenyl)carbamoyl]phenyl]methyl]carbamate
SMILESNc1ccc(-c2ccncc2)cc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1
InChIInChI=1S/C26H23N5O3/c27-23-8-7-22(20-9-12-28-13-10-20)14-24(23)31-25(32)21-5-3-18(4-6-21)16-30-26(33)34-17-19-2-1-11-29-15-19/h1-15H,16-17,27H2,(H,30,33)(H,31,32)
InChIKeyUJIOXLVLDMGRRT-UHFFFAOYSA-N
MW453.50 g/mol
LogP4.40
Rot. Bonds7

About pyridin-3-ylmethyl N-[[4-[(2-amino-5-pyridin-4-ylphenyl)carbamoyl]phenyl]methyl]carbamate

pyridin-3-ylmethyl N-[[4-[(2-amino-5-pyridin-4-ylphenyl)carbamoyl]phenyl]methyl]carbamate (PubChem CID 59737468) has the molecular formula C26H23N5O3 and a molecular weight of 453.50 g/mol. Its IUPAC name is pyridin-3-ylmethyl N-[[4-[(2-amino-5-pyridin-4-ylphenyl)carbamoyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Namepyridin-3-ylmethyl N-[[4-[(2-amino-5-pyridin-4-ylphenyl)carbamoyl]phenyl]methyl]carbamate
PubChem CID59737468
Molecular FormulaC26H23N5O3
Molecular Weight453.50 g/mol
Exact Mass453.18
IUPAC Namepyridin-3-ylmethyl N-[[4-[(2-amino-5-pyridin-4-ylphenyl)carbamoyl]phenyl]methyl]carbamate
SMILESNc1ccc(-c2ccncc2)cc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1
InChIInChI=1S/C26H23N5O3/c27-23-8-7-22(20-9-12-28-13-10-20)14-24(23)31-25(32)21-5-3-18(4-6-21)16-30-26(33)34-17-19-2-1-11-29-15-19/h1-15H,16-17,27H2,(H,30,33)(H,31,32)
InChIKeyUJIOXLVLDMGRRT-UHFFFAOYSA-N
XLogP4.40
TPSA119.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

phosphoric acid;pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate
CID 67397836
pyridin-3-ylmethyl N-[[4-[(2-amino-4-methylphenyl)carbamoyl]phenyl]methyl]carbamate
CID 10572471
but-2-enedioic acid;pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate
CID 67399081
(Z)-but-2-enedioic acid;pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate
CID 67401386
[2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamic acid
CID 68726657
pyridin-3-ylmethyl N-[[4-(hydroxycarbamoyl)phenyl]methyl]carbamate
CID 10990261
[4-[(2-hydroxy-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl N-(pyridin-3-ylmethyl)carbamate
CID 66894999
N-(2-aminophenyl)-4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzamide;methane;pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate
CID 160960136
methyl N-[[4-[(2-amino-5-phenylphenyl)carbamoyl]phenyl]methyl]carbamate
CID 25032862
N'-hydroxy-N-phenyloctanediamide;pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate
CID 42601430
[4-[(2-amino-5-phenylphenyl)carbamoyl]phenyl]methyl N-ethylcarbamate
CID 91362734
(2S)-2-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-(pyridin-3-ylmethoxycarbonylamino)acetic acid
CID 89441376

Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl N-[[4-[(2-amino-5-pyridin-4-ylphenyl)carbamoyl]phenyl]methyl]carbamate?
The IUPAC name of pyridin-3-ylmethyl N-[[4-[(2-amino-5-pyridin-4-ylphenyl)carbamoyl]phenyl]methyl]carbamate (CID 59737468) is pyridin-3-ylmethyl N-[[4-[(2-amino-5-pyridin-4-ylphenyl)carbamoyl]phenyl]methyl]carbamate.
What is the SMILES notation for pyridin-3-ylmethyl N-[[4-[(2-amino-5-pyridin-4-ylphenyl)carbamoyl]phenyl]methyl]carbamate?
The canonical SMILES for pyridin-3-ylmethyl N-[[4-[(2-amino-5-pyridin-4-ylphenyl)carbamoyl]phenyl]methyl]carbamate is Nc1ccc(-c2ccncc2)cc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1.
What is the InChIKey of pyridin-3-ylmethyl N-[[4-[(2-amino-5-pyridin-4-ylphenyl)carbamoyl]phenyl]methyl]carbamate?
The InChIKey is UJIOXLVLDMGRRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O3/c27-23-8-7-22(20-9-12-28-13-10-20)14-24(23)31-25(32)21-5-3-18(4-6-21)16-30-26(33)34-17-19-2-1-11-29-15-19/h1-15H,16-17,27H2,(H,30,33)(H,31,32).
What are the key properties of pyridin-3-ylmethyl N-[[4-[(2-amino-5-pyridin-4-ylphenyl)carbamoyl]phenyl]methyl]carbamate?
pyridin-3-ylmethyl N-[[4-[(2-amino-5-pyridin-4-ylphenyl)carbamoyl]phenyl]methyl]carbamate has a molecular weight of 453.50 g/mol, XLogP of 4.40, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethyl N-[[4-[(2-amino-5-pyridin-4-ylphenyl)carbamoyl]phenyl]methyl]carbamate is sourced from PubChem (CID 59737468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).