tert-butyl-[1-[4-[2-(cyclopropylamino)pyrimidin-4-yl]-2-methylphenoxy]-2,4-dimethylpentan-2-yl]carbamic acid

C26H38N4O3 — CID 135284395

IUPACtert-butyl-[1-[4-[2-(cyclopropylamino)pyrimidin-4-yl]-2-methylphenoxy]-2,4-dimethylpentan-2-yl]carbamic acid
SMILESCc1cc(-c2ccnc(NC3CC3)n2)ccc1OCC(C)(CC(C)C)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C26H38N4O3/c1-17(2)15-26(7,30(24(31)32)25(4,5)6)16-33-22-11-8-19(14-18(22)3)21-12-13-27-23(29-21)28-20-9-10-20/h8,11-14,17,20H,9-10,15-16H2,1-7H3,(H,31,32)(H,27,28,29)
InChIKeyJTMCCGKJVUUDNR-UHFFFAOYSA-N
MW454.62 g/mol
LogP5.99
Rot. Bonds9

About tert-butyl-[1-[4-[2-(cyclopropylamino)pyrimidin-4-yl]-2-methylphenoxy]-2,4-dimethylpentan-2-yl]carbamic acid

tert-butyl-[1-[4-[2-(cyclopropylamino)pyrimidin-4-yl]-2-methylphenoxy]-2,4-dimethylpentan-2-yl]carbamic acid (PubChem CID 135284395) has the molecular formula C26H38N4O3 and a molecular weight of 454.62 g/mol. Its IUPAC name is tert-butyl-[1-[4-[2-(cyclopropylamino)pyrimidin-4-yl]-2-methylphenoxy]-2,4-dimethylpentan-2-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[1-[4-[2-(cyclopropylamino)pyrimidin-4-yl]-2-methylphenoxy]-2,4-dimethylpentan-2-yl]carbamic acid
PubChem CID135284395
Molecular FormulaC26H38N4O3
Molecular Weight454.62 g/mol
Exact Mass454.29
IUPAC Nametert-butyl-[1-[4-[2-(cyclopropylamino)pyrimidin-4-yl]-2-methylphenoxy]-2,4-dimethylpentan-2-yl]carbamic acid
SMILESCc1cc(-c2ccnc(NC3CC3)n2)ccc1OCC(C)(CC(C)C)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C26H38N4O3/c1-17(2)15-26(7,30(24(31)32)25(4,5)6)16-33-22-11-8-19(14-18(22)3)21-12-13-27-23(29-21)28-20-9-10-20/h8,11-14,17,20H,9-10,15-16H2,1-7H3,(H,31,32)(H,27,28,29)
InChIKeyJTMCCGKJVUUDNR-UHFFFAOYSA-N
XLogP5.99
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.62
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[4-[2-(cyclopropylamino)pyrimidin-4-yl]-2-methylphenoxy]-2,4-dimethylpentan-2-yl]carbamic acid
CID 135284692
[(2S)-1-[4-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl] carbamate
CID 175150510
tert-butyl-[1-[2-cyano-4-[2-(difluoromethyl)pyrimidin-4-yl]phenoxy]-2,4-dimethylpentan-2-yl]carbamic acid
CID 135282851
tert-butyl-[(2S)-2,4-dimethyl-1-[4-[2-(oxan-3-ylamino)-4-pyridinyl]-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamic acid
CID 137459529
[4-[4-(2-amino-2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]carbamic acid
CID 135282057
[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-methylphenyl]pyrimidin-2-yl] N-methylcarbamate
CID 175068485
N-[4-[4-(2-amino-2,4-dimethylpentoxy)-3-methylphenyl]pyrimidin-2-yl]-1,3-thiazol-2-amine
CID 135284552
(2S)-2,4-dimethyl-1-[2-methyl-4-[2-(trifluoromethyl)pyrimidin-4-yl]phenoxy]pentan-2-amine
CID 135390625
[2,4-dimethyl-1-[4-[2-[(4-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamic acid
CID 135284842
[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-chlorophenyl]pyrimidin-2-yl]-methylcarbamic acid
CID 137350692

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-[4-[2-(cyclopropylamino)pyrimidin-4-yl]-2-methylphenoxy]-2,4-dimethylpentan-2-yl]carbamic acid?
The IUPAC name of tert-butyl-[1-[4-[2-(cyclopropylamino)pyrimidin-4-yl]-2-methylphenoxy]-2,4-dimethylpentan-2-yl]carbamic acid (CID 135284395) is tert-butyl-[1-[4-[2-(cyclopropylamino)pyrimidin-4-yl]-2-methylphenoxy]-2,4-dimethylpentan-2-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[1-[4-[2-(cyclopropylamino)pyrimidin-4-yl]-2-methylphenoxy]-2,4-dimethylpentan-2-yl]carbamic acid?
The canonical SMILES for tert-butyl-[1-[4-[2-(cyclopropylamino)pyrimidin-4-yl]-2-methylphenoxy]-2,4-dimethylpentan-2-yl]carbamic acid is Cc1cc(-c2ccnc(NC3CC3)n2)ccc1OCC(C)(CC(C)C)N(C(=O)O)C(C)(C)C.
What is the InChIKey of tert-butyl-[1-[4-[2-(cyclopropylamino)pyrimidin-4-yl]-2-methylphenoxy]-2,4-dimethylpentan-2-yl]carbamic acid?
The InChIKey is JTMCCGKJVUUDNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4O3/c1-17(2)15-26(7,30(24(31)32)25(4,5)6)16-33-22-11-8-19(14-18(22)3)21-12-13-27-23(29-21)28-20-9-10-20/h8,11-14,17,20H,9-10,15-16H2,1-7H3,(H,31,32)(H,27,28,29).
What are the key properties of tert-butyl-[1-[4-[2-(cyclopropylamino)pyrimidin-4-yl]-2-methylphenoxy]-2,4-dimethylpentan-2-yl]carbamic acid?
tert-butyl-[1-[4-[2-(cyclopropylamino)pyrimidin-4-yl]-2-methylphenoxy]-2,4-dimethylpentan-2-yl]carbamic acid has a molecular weight of 454.62 g/mol, XLogP of 5.99, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[1-[4-[2-(cyclopropylamino)pyrimidin-4-yl]-2-methylphenoxy]-2,4-dimethylpentan-2-yl]carbamic acid is sourced from PubChem (CID 135284395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).