[4-[4-(2-amino-2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]carbamic acid

C19H23F3N4O3 — CID 135282057

IUPAC[4-[4-(2-amino-2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]carbamic acid
SMILESCC(C)CC(C)(N)COc1ccc(-c2ccnc(NC(=O)O)n2)cc1C(F)(F)F
InChIInChI=1S/C19H23F3N4O3/c1-11(2)9-18(3,23)10-29-15-5-4-12(8-13(15)19(20,21)22)14-6-7-24-16(25-14)26-17(27)28/h4-8,11H,9-10,23H2,1-3H3,(H,27,28)(H,24,25,26)
InChIKeyDNGIRUPWTJPBIX-UHFFFAOYSA-N
MW412.41 g/mol
LogP4.39
Rot. Bonds7

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

[4-[4-(2-amino-2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]carbamic acid (PubChem CID 135282057) has the molecular formula C19H23F3N4O3 and a molecular weight of 412.41 g/mol. Its IUPAC name is [4-[4-(2-amino-2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]carbamic acid.

Molecular Properties

Compound Name[4-[4-(2-amino-2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]carbamic acid
PubChem CID135282057
Molecular FormulaC19H23F3N4O3
Molecular Weight412.41 g/mol
Exact Mass412.17
IUPAC Name[4-[4-(2-amino-2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]carbamic acid
SMILESCC(C)CC(C)(N)COc1ccc(-c2ccnc(NC(=O)O)n2)cc1C(F)(F)F
InChIInChI=1S/C19H23F3N4O3/c1-11(2)9-18(3,23)10-29-15-5-4-12(8-13(15)19(20,21)22)14-6-7-24-16(25-14)26-17(27)28/h4-8,11H,9-10,23H2,1-3H3,(H,27,28)(H,24,25,26)
InChIKeyDNGIRUPWTJPBIX-UHFFFAOYSA-N
XLogP4.39
TPSA110.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.41
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2,4-dimethyl-1-[4-(2-methylpyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]pentan-2-amine
CID 137350676
[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl] carbamate
CID 175068700
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-methyl-2-pyridinyl]-2-pyridinyl]carbamic acid
CID 118420194
2-acetamido-N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]acetamide
CID 137459402
[2,4-dimethyl-1-[4-(2-methylpyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]pentan-2-yl] carbamate
CID 151896827
tert-butyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]oxycarbonyl-N-methylcarbamate
CID 175067364
[(2S)-1-[4-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl] carbamate
CID 175150510
[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
(2S)-1-[4-(2,6-dimethylpyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine
CID 135390135
N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]cyclobutanecarboxamide
CID 137459458
(2S)-2,4-dimethyl-1-[2-methyl-4-[2-(trifluoromethyl)pyrimidin-4-yl]phenoxy]pentan-2-amine
CID 135390625

Frequently Asked Questions

What is the IUPAC name of [4-[4-(2-amino-2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]carbamic acid?
The IUPAC name of [4-[4-(2-amino-2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]carbamic acid (CID 135282057) is [4-[4-(2-amino-2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]carbamic acid.
What is the SMILES notation for [4-[4-(2-amino-2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]carbamic acid?
The canonical SMILES for [4-[4-(2-amino-2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]carbamic acid is CC(C)CC(C)(N)COc1ccc(-c2ccnc(NC(=O)O)n2)cc1C(F)(F)F.
What is the InChIKey of [4-[4-(2-amino-2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]carbamic acid?
The InChIKey is DNGIRUPWTJPBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N4O3/c1-11(2)9-18(3,23)10-29-15-5-4-12(8-13(15)19(20,21)22)14-6-7-24-16(25-14)26-17(27)28/h4-8,11H,9-10,23H2,1-3H3,(H,27,28)(H,24,25,26).
What are the key properties of [4-[4-(2-amino-2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]carbamic acid?
[4-[4-(2-amino-2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]carbamic acid has a molecular weight of 412.41 g/mol, XLogP of 4.39, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(2-amino-2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]carbamic acid is sourced from PubChem (CID 135282057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).