tert-butyl-[1-[2-cyano-4-[2-(difluoromethyl)pyrimidin-4-yl]phenoxy]-2,4-dimethylpentan-2-yl]carbamic acid

C24H30F2N4O3 — CID 135282851

IUPACtert-butyl-[1-[2-cyano-4-[2-(difluoromethyl)pyrimidin-4-yl]phenoxy]-2,4-dimethylpentan-2-yl]carbamic acid
SMILESCC(C)CC(C)(COc1ccc(-c2ccnc(C(F)F)n2)cc1C#N)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C24H30F2N4O3/c1-15(2)12-24(6,30(22(31)32)23(3,4)5)14-33-19-8-7-16(11-17(19)13-27)18-9-10-28-21(29-18)20(25)26/h7-11,15,20H,12,14H2,1-6H3,(H,31,32)
InChIKeyMIDVYVXVUMLJSK-UHFFFAOYSA-N
MW460.53 g/mol
LogP5.91
Rot. Bonds8

About tert-butyl-[1-[2-cyano-4-[2-(difluoromethyl)pyrimidin-4-yl]phenoxy]-2,4-dimethylpentan-2-yl]carbamic acid

tert-butyl-[1-[2-cyano-4-[2-(difluoromethyl)pyrimidin-4-yl]phenoxy]-2,4-dimethylpentan-2-yl]carbamic acid (PubChem CID 135282851) has the molecular formula C24H30F2N4O3 and a molecular weight of 460.53 g/mol. Its IUPAC name is tert-butyl-[1-[2-cyano-4-[2-(difluoromethyl)pyrimidin-4-yl]phenoxy]-2,4-dimethylpentan-2-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[1-[2-cyano-4-[2-(difluoromethyl)pyrimidin-4-yl]phenoxy]-2,4-dimethylpentan-2-yl]carbamic acid
PubChem CID135282851
Molecular FormulaC24H30F2N4O3
Molecular Weight460.53 g/mol
Exact Mass460.23
IUPAC Nametert-butyl-[1-[2-cyano-4-[2-(difluoromethyl)pyrimidin-4-yl]phenoxy]-2,4-dimethylpentan-2-yl]carbamic acid
SMILESCC(C)CC(C)(COc1ccc(-c2ccnc(C(F)F)n2)cc1C#N)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C24H30F2N4O3/c1-15(2)12-24(6,30(22(31)32)23(3,4)5)14-33-19-8-7-16(11-17(19)13-27)18-9-10-28-21(29-18)20(25)26/h7-11,15,20H,12,14H2,1-6H3,(H,31,32)
InChIKeyMIDVYVXVUMLJSK-UHFFFAOYSA-N
XLogP5.91
TPSA99.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.53
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl-[1-[2-cyano-4-[2-(difluoromethyl)pyrimidin-4-yl]phenoxy]-2,4-dimethylpentan-2-yl]carbamic acid with MolForge

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Related Compounds

tert-butyl N-[1-[2-cyano-4-[2-(difluoromethyl)pyrimidin-4-yl]phenoxy]-2,4-dimethylpentan-2-yl]carbamate
CID 146320155
tert-butyl-[1-[4-[2-(cyclopropylamino)pyrimidin-4-yl]-2-methylphenoxy]-2,4-dimethylpentan-2-yl]carbamic acid
CID 135284395
[1-[2-cyano-4-(2-formylpyrimidin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl] carbamate
CID 150767648
2-[3-cyano-4-(2-methylpropoxy)phenyl]pyridine-4-carboxylic acid
CID 11616351
[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-cyanophenyl]-2-pyridinyl]-methylcarbamic acid
CID 135325646
[1-[4-(6-acetamidopyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]-tert-butylcarbamic acid
CID 137350682
[1-(4-bromo-2-chlorophenoxy)-2,4-dimethylpentan-2-yl]-tert-butylcarbamic acid
CID 146190517
[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-chlorophenyl]pyrimidin-2-yl]-methylcarbamic acid
CID 137350692
N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-cyanophenyl]-2-pyridinyl]propanamide
CID 152925171
tert-butyl-[(2S)-2,4-dimethyl-1-[4-[2-(oxan-3-ylamino)-4-pyridinyl]-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamic acid
CID 137459529
[1-[2-cyano-4-(6-methylpyrimidin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl] carbamate
CID 151300567
2-amino-6-[3-cyano-4-(2-methylpropoxy)phenyl]pyrimidine-4-carboxylic acid
CID 71520700

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-[2-cyano-4-[2-(difluoromethyl)pyrimidin-4-yl]phenoxy]-2,4-dimethylpentan-2-yl]carbamic acid?
The IUPAC name of tert-butyl-[1-[2-cyano-4-[2-(difluoromethyl)pyrimidin-4-yl]phenoxy]-2,4-dimethylpentan-2-yl]carbamic acid (CID 135282851) is tert-butyl-[1-[2-cyano-4-[2-(difluoromethyl)pyrimidin-4-yl]phenoxy]-2,4-dimethylpentan-2-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[1-[2-cyano-4-[2-(difluoromethyl)pyrimidin-4-yl]phenoxy]-2,4-dimethylpentan-2-yl]carbamic acid?
The canonical SMILES for tert-butyl-[1-[2-cyano-4-[2-(difluoromethyl)pyrimidin-4-yl]phenoxy]-2,4-dimethylpentan-2-yl]carbamic acid is CC(C)CC(C)(COc1ccc(-c2ccnc(C(F)F)n2)cc1C#N)N(C(=O)O)C(C)(C)C.
What is the InChIKey of tert-butyl-[1-[2-cyano-4-[2-(difluoromethyl)pyrimidin-4-yl]phenoxy]-2,4-dimethylpentan-2-yl]carbamic acid?
The InChIKey is MIDVYVXVUMLJSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F2N4O3/c1-15(2)12-24(6,30(22(31)32)23(3,4)5)14-33-19-8-7-16(11-17(19)13-27)18-9-10-28-21(29-18)20(25)26/h7-11,15,20H,12,14H2,1-6H3,(H,31,32).
What are the key properties of tert-butyl-[1-[2-cyano-4-[2-(difluoromethyl)pyrimidin-4-yl]phenoxy]-2,4-dimethylpentan-2-yl]carbamic acid?
tert-butyl-[1-[2-cyano-4-[2-(difluoromethyl)pyrimidin-4-yl]phenoxy]-2,4-dimethylpentan-2-yl]carbamic acid has a molecular weight of 460.53 g/mol, XLogP of 5.91, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[1-[2-cyano-4-[2-(difluoromethyl)pyrimidin-4-yl]phenoxy]-2,4-dimethylpentan-2-yl]carbamic acid is sourced from PubChem (CID 135282851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).