[1-[2-cyano-4-(2-formylpyrimidin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl] carbamate

C20H22N4O4 — CID 150767648

IUPAC[1-[2-cyano-4-(2-formylpyrimidin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl] carbamate
SMILESCC(C)CC(C)(COc1ccc(-c2ccnc(C=O)n2)cc1C#N)OC(N)=O
InChIInChI=1S/C20H22N4O4/c1-13(2)9-20(3,28-19(22)26)12-27-17-5-4-14(8-15(17)10-21)16-6-7-23-18(11-25)24-16/h4-8,11,13H,9,12H2,1-3H3,(H2,22,26)
InChIKeyJZEJRPUDZULDQI-UHFFFAOYSA-N
MW382.42 g/mol
LogP3.11
Rot. Bonds8

About [1-[2-cyano-4-(2-formylpyrimidin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl] carbamate

[1-[2-cyano-4-(2-formylpyrimidin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl] carbamate (PubChem CID 150767648) has the molecular formula C20H22N4O4 and a molecular weight of 382.42 g/mol. Its IUPAC name is [1-[2-cyano-4-(2-formylpyrimidin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl] carbamate.

Molecular Properties

Compound Name[1-[2-cyano-4-(2-formylpyrimidin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl] carbamate
PubChem CID150767648
Molecular FormulaC20H22N4O4
Molecular Weight382.42 g/mol
Exact Mass382.16
IUPAC Name[1-[2-cyano-4-(2-formylpyrimidin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl] carbamate
SMILESCC(C)CC(C)(COc1ccc(-c2ccnc(C=O)n2)cc1C#N)OC(N)=O
InChIInChI=1S/C20H22N4O4/c1-13(2)9-20(3,28-19(22)26)12-27-17-5-4-14(8-15(17)10-21)16-6-7-23-18(11-25)24-16/h4-8,11,13H,9,12H2,1-3H3,(H2,22,26)
InChIKeyJZEJRPUDZULDQI-UHFFFAOYSA-N
XLogP3.11
TPSA128.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [1-[2-cyano-4-(2-formylpyrimidin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl] carbamate 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

[1-[2-cyano-4-(6-methylpyrimidin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl] carbamate
CID 151300567
[1-[4-(6-chloropyrimidin-4-yl)-2-cyanophenoxy]-2,4-dimethylpentan-2-yl] carbamate
CID 150180447
[(2S)-1-[2-cyano-4-(1,6-naphthyridin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl] carbamate
CID 175069658
[(2S)-1-[2-cyano-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl] carbamate
CID 175158833
[(2S)-1-[2-fluoro-4-(2-methylpyrimidin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl] carbamate
CID 175073474
[2,4-dimethyl-1-[4-(2-methylpyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]pentan-2-yl] carbamate
CID 151896827
tert-butyl N-[1-[2-cyano-4-[2-(difluoromethyl)pyrimidin-4-yl]phenoxy]-2,4-dimethylpentan-2-yl]carbamate
CID 146320155
tert-butyl-[1-[2-cyano-4-[2-(difluoromethyl)pyrimidin-4-yl]phenoxy]-2,4-dimethylpentan-2-yl]carbamic acid
CID 135282851
[(2S)-1-[4-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl] carbamate
CID 175150510
[1-(2-fluoro-4-pyrido[2,3-b]pyrazin-8-ylphenoxy)-2,4-dimethylpentan-2-yl] carbamate
CID 175149750
N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-cyanophenyl]-2-pyridinyl]propanamide
CID 152925171
[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-cyanophenyl]-2-pyridinyl]-methylcarbamic acid
CID 135325646

Frequently Asked Questions

What is the IUPAC name of [1-[2-cyano-4-(2-formylpyrimidin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl] carbamate?
The IUPAC name of [1-[2-cyano-4-(2-formylpyrimidin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl] carbamate (CID 150767648) is [1-[2-cyano-4-(2-formylpyrimidin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl] carbamate.
What is the SMILES notation for [1-[2-cyano-4-(2-formylpyrimidin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl] carbamate?
The canonical SMILES for [1-[2-cyano-4-(2-formylpyrimidin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl] carbamate is CC(C)CC(C)(COc1ccc(-c2ccnc(C=O)n2)cc1C#N)OC(N)=O.
What is the InChIKey of [1-[2-cyano-4-(2-formylpyrimidin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl] carbamate?
The InChIKey is JZEJRPUDZULDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4/c1-13(2)9-20(3,28-19(22)26)12-27-17-5-4-14(8-15(17)10-21)16-6-7-23-18(11-25)24-16/h4-8,11,13H,9,12H2,1-3H3,(H2,22,26).
What are the key properties of [1-[2-cyano-4-(2-formylpyrimidin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl] carbamate?
[1-[2-cyano-4-(2-formylpyrimidin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl] carbamate has a molecular weight of 382.42 g/mol, XLogP of 3.11, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-cyano-4-(2-formylpyrimidin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl] carbamate is sourced from PubChem (CID 150767648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).