[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-methylphenyl]pyrimidin-2-yl] N-methylcarbamate

C20H28N4O3 — CID 175068485

IUPAC[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-methylphenyl]pyrimidin-2-yl] N-methylcarbamate
SMILESCNC(=O)Oc1nccc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(C)c2)n1
InChIInChI=1S/C20H28N4O3/c1-13(2)11-20(4,21)12-26-17-7-6-15(10-14(17)3)16-8-9-23-18(24-16)27-19(25)22-5/h6-10,13H,11-12,21H2,1-5H3,(H,22,25)/t20-/m0/s1
InChIKeyYWPSLSWOIJJDIV-FQEVSTJZSA-N
MW372.47 g/mol
LogP3.31
Rot. Bonds7

About [4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-methylphenyl]pyrimidin-2-yl] N-methylcarbamate

[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-methylphenyl]pyrimidin-2-yl] N-methylcarbamate (PubChem CID 175068485) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is [4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-methylphenyl]pyrimidin-2-yl] N-methylcarbamate.

Molecular Properties

Compound Name[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-methylphenyl]pyrimidin-2-yl] N-methylcarbamate
PubChem CID175068485
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC Name[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-methylphenyl]pyrimidin-2-yl] N-methylcarbamate
SMILESCNC(=O)Oc1nccc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(C)c2)n1
InChIInChI=1S/C20H28N4O3/c1-13(2)11-20(4,21)12-26-17-7-6-15(10-14(17)3)16-8-9-23-18(24-16)27-19(25)22-5/h6-10,13H,11-12,21H2,1-5H3,(H,22,25)/t20-/m0/s1
InChIKeyYWPSLSWOIJJDIV-FQEVSTJZSA-N
XLogP3.31
TPSA99.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(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-(trifluoromethyl)phenyl]pyrimidin-2-yl] carbamate
CID 175068700
[4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]-6-methyl-2-pyridinyl]pyrimidin-2-yl] carbamate
CID 175073261
tert-butyl N-[(2S)-2,4-dimethyl-1-[4-[2-(methylcarbamoyloxy)pyrimidin-4-yl]-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamate
CID 175069644
[4-[2-[(2S)-2-amino-2,4-dimethylpentoxy]pyrimidin-5-yl]-2-pyridinyl] N-methylcarbamate
CID 175073493
N-[4-[4-(2-amino-2,4-dimethylpentoxy)-3-methylphenyl]pyrimidin-2-yl]-1,3-thiazol-2-amine
CID 135284552
tert-butyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]oxycarbonyl-N-methylcarbamate
CID 175067364
2,4-dimethyl-1-(2-methyl-4-pyridin-4-ylphenoxy)pentan-2-amine
CID 151535069
[4-[4-(2-amino-2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]carbamic acid
CID 135282057
[4-[5-(2-amino-2,4-dimethylpentoxy)-6-methyl-2-pyridinyl]-2-pyridinyl]carbamic acid
CID 118420194
(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-cyanophenyl]-3-fluoro-2-pyridinyl] N-methylcarbamate
CID 175073241

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-methylphenyl]pyrimidin-2-yl] N-methylcarbamate?
The IUPAC name of [4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-methylphenyl]pyrimidin-2-yl] N-methylcarbamate (CID 175068485) is [4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-methylphenyl]pyrimidin-2-yl] N-methylcarbamate.
What is the SMILES notation for [4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-methylphenyl]pyrimidin-2-yl] N-methylcarbamate?
The canonical SMILES for [4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-methylphenyl]pyrimidin-2-yl] N-methylcarbamate is CNC(=O)Oc1nccc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(C)c2)n1.
What is the InChIKey of [4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-methylphenyl]pyrimidin-2-yl] N-methylcarbamate?
The InChIKey is YWPSLSWOIJJDIV-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H28N4O3/c1-13(2)11-20(4,21)12-26-17-7-6-15(10-14(17)3)16-8-9-23-18(24-16)27-19(25)22-5/h6-10,13H,11-12,21H2,1-5H3,(H,22,25)/t20-/m0/s1.
What are the key properties of [4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-methylphenyl]pyrimidin-2-yl] N-methylcarbamate?
[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-methylphenyl]pyrimidin-2-yl] N-methylcarbamate has a molecular weight of 372.47 g/mol, XLogP of 3.31, 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-methylphenyl]pyrimidin-2-yl] N-methylcarbamate is sourced from PubChem (CID 175068485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).