tert-butyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]oxycarbonyl-N-methylcarbamate

C25H33F3N4O5 — CID 175067364

IUPACtert-butyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]oxycarbonyl-N-methylcarbamate
SMILESCC(C)C[C@](C)(N)COc1ccc(-c2ccnc(OC(=O)N(C)C(=O)OC(C)(C)C)n2)cc1C(F)(F)F
InChIInChI=1S/C25H33F3N4O5/c1-15(2)13-24(6,29)14-35-19-9-8-16(12-17(19)25(26,27)28)18-10-11-30-20(31-18)36-21(33)32(7)22(34)37-23(3,4)5/h8-12,15H,13-14,29H2,1-7H3/t24-/m0/s1
InChIKeyHQUXNSGLXBGQHM-DEOSSOPVSA-N
MW526.56 g/mol
LogP5.67
Rot. Bonds7

About tert-butyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]oxycarbonyl-N-methylcarbamate

tert-butyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]oxycarbonyl-N-methylcarbamate (PubChem CID 175067364) has the molecular formula C25H33F3N4O5 and a molecular weight of 526.56 g/mol. Its IUPAC name is tert-butyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]oxycarbonyl-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]oxycarbonyl-N-methylcarbamate
PubChem CID175067364
Molecular FormulaC25H33F3N4O5
Molecular Weight526.56 g/mol
Exact Mass526.24
IUPAC Nametert-butyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]oxycarbonyl-N-methylcarbamate
SMILESCC(C)C[C@](C)(N)COc1ccc(-c2ccnc(OC(=O)N(C)C(=O)OC(C)(C)C)n2)cc1C(F)(F)F
InChIInChI=1S/C25H33F3N4O5/c1-15(2)13-24(6,29)14-35-19-9-8-16(12-17(19)25(26,27)28)18-10-11-30-20(31-18)36-21(33)32(7)22(34)37-23(3,4)5/h8-12,15H,13-14,29H2,1-7H3/t24-/m0/s1
InChIKeyHQUXNSGLXBGQHM-DEOSSOPVSA-N
XLogP5.67
TPSA116.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.56
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]oxycarbonyl-N-methylcarbamate with MolForge

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Related Compounds

[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl] carbamate
CID 175068700
(2S)-2,4-dimethyl-1-[4-(2-methylpyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]pentan-2-amine
CID 137350676
[4-[4-(2-amino-2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]carbamic acid
CID 135282057
tert-butyl N-[(2S)-2,4-dimethyl-1-[4-[2-(methylcarbamoyloxy)pyrimidin-4-yl]-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamate
CID 175069644
[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-methylphenyl]pyrimidin-2-yl] N-methylcarbamate
CID 175068485
[2,4-dimethyl-1-[4-(2-methylpyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]pentan-2-yl] carbamate
CID 151896827
tert-butyl N-[2,4-dimethyl-1-[4-(2-methylpyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamate
CID 146320176
N-[4-[4-(2-amino-2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methylbutanamide
CID 137350684
[4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]-6-methyl-2-pyridinyl]pyrimidin-2-yl] carbamate
CID 175073261
(2S)-1-[4-(2,6-dimethylpyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine
CID 135390135
(2S)-2,4-dimethyl-1-[2-methyl-4-[2-(trifluoromethyl)pyrimidin-4-yl]phenoxy]pentan-2-amine
CID 135390625
[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 N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]oxycarbonyl-N-methylcarbamate?
The IUPAC name of tert-butyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]oxycarbonyl-N-methylcarbamate (CID 175067364) is tert-butyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]oxycarbonyl-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]oxycarbonyl-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]oxycarbonyl-N-methylcarbamate is CC(C)C[C@](C)(N)COc1ccc(-c2ccnc(OC(=O)N(C)C(=O)OC(C)(C)C)n2)cc1C(F)(F)F.
What is the InChIKey of tert-butyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]oxycarbonyl-N-methylcarbamate?
The InChIKey is HQUXNSGLXBGQHM-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H33F3N4O5/c1-15(2)13-24(6,29)14-35-19-9-8-16(12-17(19)25(26,27)28)18-10-11-30-20(31-18)36-21(33)32(7)22(34)37-23(3,4)5/h8-12,15H,13-14,29H2,1-7H3/t24-/m0/s1.
What are the key properties of tert-butyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]oxycarbonyl-N-methylcarbamate?
tert-butyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]oxycarbonyl-N-methylcarbamate has a molecular weight of 526.56 g/mol, XLogP of 5.67, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]oxycarbonyl-N-methylcarbamate is sourced from PubChem (CID 175067364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).