N-[3-[[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]-2-methylpropyl]acetamide

C17H18F4N4O2 — CID 139557289

IUPACN-[3-[[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]-2-methylpropyl]acetamide
SMILESCC(=O)NCC(C)CNc1cc(-c2ccc(OC(F)(F)F)c(F)c2)ncn1
InChIInChI=1S/C17H18F4N4O2/c1-10(7-22-11(2)26)8-23-16-6-14(24-9-25-16)12-3-4-15(13(18)5-12)27-17(19,20)21/h3-6,9-10H,7-8H2,1-2H3,(H,22,26)(H,23,24,25)
InChIKeyJEFLRAHMBXWYTH-UHFFFAOYSA-N
MW386.35 g/mol
LogP3.37
Rot. Bonds7

About N-[3-[[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]-2-methylpropyl]acetamide

N-[3-[[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]-2-methylpropyl]acetamide (PubChem CID 139557289) has the molecular formula C17H18F4N4O2 and a molecular weight of 386.35 g/mol. Its IUPAC name is N-[3-[[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]-2-methylpropyl]acetamide.

Molecular Properties

Compound NameN-[3-[[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]-2-methylpropyl]acetamide
PubChem CID139557289
Molecular FormulaC17H18F4N4O2
Molecular Weight386.35 g/mol
Exact Mass386.14
IUPAC NameN-[3-[[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]-2-methylpropyl]acetamide
SMILESCC(=O)NCC(C)CNc1cc(-c2ccc(OC(F)(F)F)c(F)c2)ncn1
InChIInChI=1S/C17H18F4N4O2/c1-10(7-22-11(2)26)8-23-16-6-14(24-9-25-16)12-3-4-15(13(18)5-12)27-17(19,20)21/h3-6,9-10H,7-8H2,1-2H3,(H,22,26)(H,23,24,25)
InChIKeyJEFLRAHMBXWYTH-UHFFFAOYSA-N
XLogP3.37
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.35
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2R)-3-[[6-(3-fluoro-4-methylphenyl)pyrimidin-4-yl]amino]-2-methylpropyl]acetamide
CID 147549807
2-[[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]-1-phenylethanone
CID 162557499
N-[[1-[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]azetidin-3-yl]methyl]acetamide
CID 139557251
N-[3-[[6-(3-fluoro-4-methylphenyl)pyrimidin-4-yl]amino]propyl]acetamide
CID 160567030
1-[1-[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]piperidin-4-yl]propan-2-one
CID 139557382
[1-[4-(6-acetamidopyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]-tert-butylcarbamic acid
CID 137350682
(1R)-N'-[6-(4-ethoxy-3-fluorophenyl)pyrimidin-4-yl]-1-phenylethane-1,2-diamine
CID 67967770
N-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-3,4-dihydroxybutyl]acetamide
CID 171883930
[1-[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]piperidin-4-yl]carbamic acid
CID 139557461
[(1R)-2-[[6-(4-ethoxy-3-methylphenyl)pyrimidin-4-yl]amino]-1-phenylethyl] 2,2,2-trifluoroacetate
CID 68991310
N-[2-(4,5-difluoro-2-methoxyphenyl)propyl]-6-(6-methyl-3-pyridinyl)pyrimidin-4-amine
CID 73213576
1-[4-[6-[(2-amino-2-phenylethyl)amino]pyrimidin-4-yl]-2-fluorophenyl]ethanol
CID 75603265

Frequently Asked Questions

What is the IUPAC name of N-[3-[[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]-2-methylpropyl]acetamide?
The IUPAC name of N-[3-[[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]-2-methylpropyl]acetamide (CID 139557289) is N-[3-[[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]-2-methylpropyl]acetamide.
What is the SMILES notation for N-[3-[[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]-2-methylpropyl]acetamide?
The canonical SMILES for N-[3-[[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]-2-methylpropyl]acetamide is CC(=O)NCC(C)CNc1cc(-c2ccc(OC(F)(F)F)c(F)c2)ncn1.
What is the InChIKey of N-[3-[[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]-2-methylpropyl]acetamide?
The InChIKey is JEFLRAHMBXWYTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F4N4O2/c1-10(7-22-11(2)26)8-23-16-6-14(24-9-25-16)12-3-4-15(13(18)5-12)27-17(19,20)21/h3-6,9-10H,7-8H2,1-2H3,(H,22,26)(H,23,24,25).
What are the key properties of N-[3-[[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]-2-methylpropyl]acetamide?
N-[3-[[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]-2-methylpropyl]acetamide has a molecular weight of 386.35 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]-2-methylpropyl]acetamide is sourced from PubChem (CID 139557289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).