[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl] carbamate

C19H23F3N4O3 — CID 175068700

IUPAC[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl] carbamate
SMILESCC(C)C[C@](C)(N)COc1ccc(-c2ccnc(OC(N)=O)n2)cc1C(F)(F)F
InChIInChI=1S/C19H23F3N4O3/c1-11(2)9-18(3,24)10-28-15-5-4-12(8-13(15)19(20,21)22)14-6-7-25-17(26-14)29-16(23)27/h4-8,11H,9-10,24H2,1-3H3,(H2,23,27)/t18-/m0/s1
InChIKeyJGGJNEXJXPLIGX-SFHVURJKSA-N
MW412.41 g/mol
LogP3.76
Rot. Bonds7

About [4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl] carbamate

[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl] carbamate (PubChem CID 175068700) has the molecular formula C19H23F3N4O3 and a molecular weight of 412.41 g/mol. Its IUPAC name is [4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl] carbamate.

Molecular Properties

Compound Name[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl] carbamate
PubChem CID175068700
Molecular FormulaC19H23F3N4O3
Molecular Weight412.41 g/mol
Exact Mass412.17
IUPAC Name[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl] carbamate
SMILESCC(C)C[C@](C)(N)COc1ccc(-c2ccnc(OC(N)=O)n2)cc1C(F)(F)F
InChIInChI=1S/C19H23F3N4O3/c1-11(2)9-18(3,24)10-28-15-5-4-12(8-13(15)19(20,21)22)14-6-7-25-17(26-14)29-16(23)27/h4-8,11H,9-10,24H2,1-3H3,(H2,23,27)/t18-/m0/s1
InChIKeyJGGJNEXJXPLIGX-SFHVURJKSA-N
XLogP3.76
TPSA113.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.41
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]oxycarbonyl-N-methylcarbamate
CID 175067364
(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
[4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]-6-methyl-2-pyridinyl]pyrimidin-2-yl] carbamate
CID 175073261
[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-methylphenyl]pyrimidin-2-yl] N-methylcarbamate
CID 175068485
tert-butyl N-[(2S)-2,4-dimethyl-1-[4-[2-(methylcarbamoyloxy)pyrimidin-4-yl]-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamate
CID 175069644
[2,4-dimethyl-1-[4-(2-methylpyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]pentan-2-yl] carbamate
CID 151896827
N-[4-[4-(2-amino-2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methylbutanamide
CID 137350684
[4-[5-(2-amino-2,4-dimethylpentoxy)-6-(difluoromethyl)-2-pyridinyl]-2-pyridinyl] carbamate
CID 135282378
(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-fluorophenyl]-2-pyridinyl] carbamate
CID 175072590

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl] carbamate?
The IUPAC name of [4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl] carbamate (CID 175068700) is [4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl] carbamate.
What is the SMILES notation for [4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl] carbamate?
The canonical SMILES for [4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl] carbamate is CC(C)C[C@](C)(N)COc1ccc(-c2ccnc(OC(N)=O)n2)cc1C(F)(F)F.
What is the InChIKey of [4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl] carbamate?
The InChIKey is JGGJNEXJXPLIGX-SFHVURJKSA-N. The full InChI is InChI=1S/C19H23F3N4O3/c1-11(2)9-18(3,24)10-28-15-5-4-12(8-13(15)19(20,21)22)14-6-7-25-17(26-14)29-16(23)27/h4-8,11H,9-10,24H2,1-3H3,(H2,23,27)/t18-/m0/s1.
What are the key properties of [4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl] carbamate?
[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl] carbamate has a molecular weight of 412.41 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl] carbamate is sourced from PubChem (CID 175068700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).