methyl N-[4-[4-(2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]carbamate

C20H24F3N3O3 — CID 146207931

IUPACmethyl N-[4-[4-(2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]carbamate
SMILESCOC(=O)Nc1nccc(-c2ccc(OCC(C)CC(C)C)c(C(F)(F)F)c2)n1
InChIInChI=1S/C20H24F3N3O3/c1-12(2)9-13(3)11-29-17-6-5-14(10-15(17)20(21,22)23)16-7-8-24-18(25-16)26-19(27)28-4/h5-8,10,12-13H,9,11H2,1-4H3,(H,24,25,26,27)
InChIKeyUMFKZCVREKNZOH-UHFFFAOYSA-N
MW411.42 g/mol
LogP5.40
Rot. Bonds7

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

methyl N-[4-[4-(2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]carbamate (PubChem CID 146207931) has the molecular formula C20H24F3N3O3 and a molecular weight of 411.42 g/mol. Its IUPAC name is methyl N-[4-[4-(2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[4-(2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]carbamate
PubChem CID146207931
Molecular FormulaC20H24F3N3O3
Molecular Weight411.42 g/mol
Exact Mass411.18
IUPAC Namemethyl N-[4-[4-(2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]carbamate
SMILESCOC(=O)Nc1nccc(-c2ccc(OCC(C)CC(C)C)c(C(F)(F)F)c2)n1
InChIInChI=1S/C20H24F3N3O3/c1-12(2)9-13(3)11-29-17-6-5-14(10-15(17)20(21,22)23)16-7-8-24-18(25-16)26-19(27)28-4/h5-8,10,12-13H,9,11H2,1-4H3,(H,24,25,26,27)
InChIKeyUMFKZCVREKNZOH-UHFFFAOYSA-N
XLogP5.40
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.42
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

propan-2-yl N-[4-[4-(2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]carbamate
CID 145286346
[4-[4-(2-amino-2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]carbamic acid
CID 135282057
methyl N-[4-[6-(2,4-dimethylpentoxy)-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]carbamate
CID 144939981
2-(difluoromethyl)-4-[4-(2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]pyridine
CID 123296876
N-[4-[4-(2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]-2-pyridinyl]thiophene-2-carboxamide
CID 146260399
2-cyclopentyl-N-[4-[4-[(2R)-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]acetamide
CID 138506527
N-[4-[4-[(2R)-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 138506530
[(2S)-1-[4-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl] carbamate
CID 175150510
5-bromo-N-[4-[4-[(2R)-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]furan-2-carboxamide
CID 138506505
ethane;methyl N-[4-[4-(difluoromethyl)-5-(2,4-dimethylpentoxy)-2-pyridinyl]-2-pyridinyl]carbamate
CID 145286356
5-[4-(2,6-dimethylpyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]-4-methylpentan-2-amine
CID 146208216
tert-butyl N-[2,4-dimethyl-1-[4-(2-methylpyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamate
CID 146320176

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[4-(2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]carbamate?
The IUPAC name of methyl N-[4-[4-(2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]carbamate (CID 146207931) is methyl N-[4-[4-(2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]carbamate.
What is the SMILES notation for methyl N-[4-[4-(2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]carbamate?
The canonical SMILES for methyl N-[4-[4-(2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]carbamate is COC(=O)Nc1nccc(-c2ccc(OCC(C)CC(C)C)c(C(F)(F)F)c2)n1.
What is the InChIKey of methyl N-[4-[4-(2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]carbamate?
The InChIKey is UMFKZCVREKNZOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N3O3/c1-12(2)9-13(3)11-29-17-6-5-14(10-15(17)20(21,22)23)16-7-8-24-18(25-16)26-19(27)28-4/h5-8,10,12-13H,9,11H2,1-4H3,(H,24,25,26,27).
What are the key properties of methyl N-[4-[4-(2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]carbamate?
methyl N-[4-[4-(2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]carbamate has a molecular weight of 411.42 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[4-(2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]carbamate is sourced from PubChem (CID 146207931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).