N-[[4-[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]methyl]-3-methylbutanamide

C18H21F3N4O2 — CID 176786442

IUPACN-[[4-[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]methyl]-3-methylbutanamide
SMILESCC(C)CC(=O)NCc1ccc(COc2cc(C(F)(F)F)nc(N)n2)cc1
InChIInChI=1S/C18H21F3N4O2/c1-11(2)7-15(26)23-9-12-3-5-13(6-4-12)10-27-16-8-14(18(19,20)21)24-17(22)25-16/h3-6,8,11H,7,9-10H2,1-2H3,(H,23,26)(H2,22,24,25)
InChIKeyUOZVAVCMFGWGAH-UHFFFAOYSA-N
MW382.39 g/mol
LogP3.32
Rot. Bonds7

About N-[[4-[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]methyl]-3-methylbutanamide

N-[[4-[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]methyl]-3-methylbutanamide (PubChem CID 176786442) has the molecular formula C18H21F3N4O2 and a molecular weight of 382.39 g/mol. Its IUPAC name is N-[[4-[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]methyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[[4-[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]methyl]-3-methylbutanamide
PubChem CID176786442
Molecular FormulaC18H21F3N4O2
Molecular Weight382.39 g/mol
Exact Mass382.16
IUPAC NameN-[[4-[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]methyl]-3-methylbutanamide
SMILESCC(C)CC(=O)NCc1ccc(COc2cc(C(F)(F)F)nc(N)n2)cc1
InChIInChI=1S/C18H21F3N4O2/c1-11(2)7-15(26)23-9-12-3-5-13(6-4-12)10-27-16-8-14(18(19,20)21)24-17(22)25-16/h3-6,8,11H,7,9-10H2,1-2H3,(H,23,26)(H2,22,24,25)
InChIKeyUOZVAVCMFGWGAH-UHFFFAOYSA-N
XLogP3.32
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[4-[(2-amino-6-chloropyrimidin-4-yl)oxymethyl]phenyl]methyl]-2,2,2-trifluoroacetamide
CID 86632760
N-[[4-[(2-aminopyrimidin-4-yl)oxymethyl]phenyl]methyl]-2,2,2-trifluoroacetamide
CID 86632758
N-[(4-methoxyphenyl)methyl]-3-methylbutanamide
CID 877839
ethanol;4-ethoxy-6-(trifluoromethyl)pyrimidin-2-amine
CID 67833415
N-[(3,4-difluorophenyl)methyl]-3-methylbutanamide
CID 110781014
3-amino-N-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]butanamide;hydrochloride
CID 119746103
(2S)-2-amino-3-[4-[(3-methylbutanoylamino)methyl]phenyl]propanoic acid
CID 58987527
4-(2,2,3,3,3-pentafluoropropoxy)-6-(trifluoromethyl)pyrimidin-2-amine
CID 114566550
3-amino-N-[[4-(trifluoromethoxy)phenyl]methyl]butanamide
CID 61258869
4-(4,4,4-trifluorobutoxy)-6-(trifluoromethyl)pyrimidin-2-amine
CID 114566585
N-[(3-fluoro-4-propan-2-yloxyphenyl)methyl]-3-methylbutanamide
CID 110782111
3-amino-N-[(4-hydroxyphenyl)methyl]butanamide
CID 114332164

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]methyl]-3-methylbutanamide?
The IUPAC name of N-[[4-[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]methyl]-3-methylbutanamide (CID 176786442) is N-[[4-[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]methyl]-3-methylbutanamide.
What is the SMILES notation for N-[[4-[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]methyl]-3-methylbutanamide?
The canonical SMILES for N-[[4-[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]methyl]-3-methylbutanamide is CC(C)CC(=O)NCc1ccc(COc2cc(C(F)(F)F)nc(N)n2)cc1.
What is the InChIKey of N-[[4-[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]methyl]-3-methylbutanamide?
The InChIKey is UOZVAVCMFGWGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4O2/c1-11(2)7-15(26)23-9-12-3-5-13(6-4-12)10-27-16-8-14(18(19,20)21)24-17(22)25-16/h3-6,8,11H,7,9-10H2,1-2H3,(H,23,26)(H2,22,24,25).
What are the key properties of N-[[4-[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]methyl]-3-methylbutanamide?
N-[[4-[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]methyl]-3-methylbutanamide has a molecular weight of 382.39 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]methyl]-3-methylbutanamide is sourced from PubChem (CID 176786442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).