[2-[(3-cyanophenyl)-(pyrimidin-2-ylamino)methyl]phenyl] N,N-dimethylcarbamate

C21H19N5O2 — CID 176554040

IUPAC[2-[(3-cyanophenyl)-(pyrimidin-2-ylamino)methyl]phenyl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)Oc1ccccc1C(Nc1ncccn1)c1cccc(C#N)c1
InChIInChI=1S/C21H19N5O2/c1-26(2)21(27)28-18-10-4-3-9-17(18)19(25-20-23-11-6-12-24-20)16-8-5-7-15(13-16)14-22/h3-13,19H,1-2H3,(H,23,24,25)
InChIKeyCJGDTTQYAGAHTE-UHFFFAOYSA-N
MW373.42 g/mol
LogP3.61
Rot. Bonds5

About [2-[(3-cyanophenyl)-(pyrimidin-2-ylamino)methyl]phenyl] N,N-dimethylcarbamate

[2-[(3-cyanophenyl)-(pyrimidin-2-ylamino)methyl]phenyl] N,N-dimethylcarbamate (PubChem CID 176554040) has the molecular formula C21H19N5O2 and a molecular weight of 373.42 g/mol. Its IUPAC name is [2-[(3-cyanophenyl)-(pyrimidin-2-ylamino)methyl]phenyl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[2-[(3-cyanophenyl)-(pyrimidin-2-ylamino)methyl]phenyl] N,N-dimethylcarbamate
PubChem CID176554040
Molecular FormulaC21H19N5O2
Molecular Weight373.42 g/mol
Exact Mass373.15
IUPAC Name[2-[(3-cyanophenyl)-(pyrimidin-2-ylamino)methyl]phenyl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)Oc1ccccc1C(Nc1ncccn1)c1cccc(C#N)c1
InChIInChI=1S/C21H19N5O2/c1-26(2)21(27)28-18-10-4-3-9-17(18)19(25-20-23-11-6-12-24-20)16-8-5-7-15(13-16)14-22/h3-13,19H,1-2H3,(H,23,24,25)
InChIKeyCJGDTTQYAGAHTE-UHFFFAOYSA-N
XLogP3.61
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[(3-cyanophenyl)-(pyrimidin-2-ylamino)methyl]phenyl] N,N-dimethylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[hydroxy-(2-methoxyphenyl)methyl]benzonitrile
CID 115481118
3-[hydroxy(phenyl)methyl]benzonitrile
CID 19003636
3-[2-[1-(3-cyanophenyl)ethylamino]ethyl]-1,1-dimethylurea
CID 83116828
2-(3-cyanophenyl)-N-pyridin-2-yl-2-sulfanylacetamide
CID 141079378
3-cyano-N-[(R)-(2-methoxyphenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzamide
CID 95379991
3-[1-[[6-(dimethylamino)-3-pyridinyl]amino]ethyl]benzonitrile
CID 43782624
3-[1-(1-pyridin-2-ylethylamino)ethyl]benzonitrile
CID 43767322
3-[hydroxy(pyridin-3-yl)methyl]benzonitrile
CID 14989408
methyl 2-bromo-3-(3-cyanophenyl)-3-hydroxypropanoate
CID 139886311
methyl (2R)-2-(3-cyanophenyl)-2-(cyclohexylamino)acetate
CID 97234614
[2-[hydroxy(phenyl)methyl]phenyl] N,N-di(propan-2-yl)carbamate
CID 15423381
3-[(pentan-3-ylamino)-phenylmethyl]benzonitrile
CID 139791723

Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyanophenyl)-(pyrimidin-2-ylamino)methyl]phenyl] N,N-dimethylcarbamate?
The IUPAC name of [2-[(3-cyanophenyl)-(pyrimidin-2-ylamino)methyl]phenyl] N,N-dimethylcarbamate (CID 176554040) is [2-[(3-cyanophenyl)-(pyrimidin-2-ylamino)methyl]phenyl] N,N-dimethylcarbamate.
What is the SMILES notation for [2-[(3-cyanophenyl)-(pyrimidin-2-ylamino)methyl]phenyl] N,N-dimethylcarbamate?
The canonical SMILES for [2-[(3-cyanophenyl)-(pyrimidin-2-ylamino)methyl]phenyl] N,N-dimethylcarbamate is CN(C)C(=O)Oc1ccccc1C(Nc1ncccn1)c1cccc(C#N)c1.
What is the InChIKey of [2-[(3-cyanophenyl)-(pyrimidin-2-ylamino)methyl]phenyl] N,N-dimethylcarbamate?
The InChIKey is CJGDTTQYAGAHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2/c1-26(2)21(27)28-18-10-4-3-9-17(18)19(25-20-23-11-6-12-24-20)16-8-5-7-15(13-16)14-22/h3-13,19H,1-2H3,(H,23,24,25).
What are the key properties of [2-[(3-cyanophenyl)-(pyrimidin-2-ylamino)methyl]phenyl] N,N-dimethylcarbamate?
[2-[(3-cyanophenyl)-(pyrimidin-2-ylamino)methyl]phenyl] N,N-dimethylcarbamate has a molecular weight of 373.42 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-cyanophenyl)-(pyrimidin-2-ylamino)methyl]phenyl] N,N-dimethylcarbamate is sourced from PubChem (CID 176554040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).