1-(azetidin-1-yl)-2-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]ethanone;trifluoromethanol

C16H16F4N4O2 — CID 178126561

IUPAC1-(azetidin-1-yl)-2-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]ethanone;trifluoromethanol
SMILESO=C(CNc1cc(-c2ccc(F)cc2)ncn1)N1CCC1.OC(F)(F)F
InChIInChI=1S/C15H15FN4O.CHF3O/c16-12-4-2-11(3-5-12)13-8-14(19-10-18-13)17-9-15(21)20-6-1-7-20;2-1(3,4)5/h2-5,8,10H,1,6-7,9H2,(H,17,18,19);5H
InChIKeyLJRZAMJWHPVLRO-UHFFFAOYSA-N
MW372.32 g/mol
LogP2.43
Rot. Bonds4

About 1-(azetidin-1-yl)-2-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]ethanone;trifluoromethanol

1-(azetidin-1-yl)-2-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]ethanone;trifluoromethanol (PubChem CID 178126561) has the molecular formula C16H16F4N4O2 and a molecular weight of 372.32 g/mol. Its IUPAC name is 1-(azetidin-1-yl)-2-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]ethanone;trifluoromethanol.

Molecular Properties

Compound Name1-(azetidin-1-yl)-2-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]ethanone;trifluoromethanol
PubChem CID178126561
Molecular FormulaC16H16F4N4O2
Molecular Weight372.32 g/mol
Exact Mass372.12
IUPAC Name1-(azetidin-1-yl)-2-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]ethanone;trifluoromethanol
SMILESO=C(CNc1cc(-c2ccc(F)cc2)ncn1)N1CCC1.OC(F)(F)F
InChIInChI=1S/C15H15FN4O.CHF3O/c16-12-4-2-11(3-5-12)13-8-14(19-10-18-13)17-9-15(21)20-6-1-7-20;2-1(3,4)5/h2-5,8,10H,1,6-7,9H2,(H,17,18,19);5H
InChIKeyLJRZAMJWHPVLRO-UHFFFAOYSA-N
XLogP2.43
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.32
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-((6-amino-2-methylpyridin-3-yl)methyl)-2-(3-(2,2-difluoro-2-phenylethylamino)-6-methyl-2-oxopyrazin-1(2H)-yl)acetamide
CID 11762017
N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-[3-(2,2-difluoro-2-pyridin-2-yl-ethylamino)-6-methyl-2-oxo-2H-pyrazin-1-yl]-acetamide
CID 11812296
N-[3-fluoro-4-[[[2-(methylamino)-6-pyridin-2-ylpyrimidin-4-yl]amino]methyl]phenyl]acetamide
CID 118716420
N-(6-Amino-pyridin-3-ylmethyl)-2-(6-methyl-2-oxo-3-phenethylamino-2H-pyrazin-1-yl)-acetamide
CID 10548542
Propanamide, 2-[[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]-4-pyrimidinyl]propyl]amino]-2-methyl-
CID 11710873
1-[3-(4-amino-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 15941244
1-[4-(4-amino-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 15941392
1-[4-(4-amino-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
CID 15941395
1-[4-(4-amino-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 15941529
1-[4-(4-amino-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)phenyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]urea
CID 15941530
2-(3-(2-Cyano-6-(3-(trifluoromethyl)phenyl)pyrimidin-4-yl)propylamino)acetamide
CID 52944522
1-[4-[2-(3,3-Difluoroazetidin-1-yl)-6-[[4-(trifluoromethyl)pyridin-2-yl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 117685391

Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-1-yl)-2-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]ethanone;trifluoromethanol?
The IUPAC name of 1-(azetidin-1-yl)-2-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]ethanone;trifluoromethanol (CID 178126561) is 1-(azetidin-1-yl)-2-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]ethanone;trifluoromethanol.
What is the SMILES notation for 1-(azetidin-1-yl)-2-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]ethanone;trifluoromethanol?
The canonical SMILES for 1-(azetidin-1-yl)-2-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]ethanone;trifluoromethanol is O=C(CNc1cc(-c2ccc(F)cc2)ncn1)N1CCC1.OC(F)(F)F.
What is the InChIKey of 1-(azetidin-1-yl)-2-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]ethanone;trifluoromethanol?
The InChIKey is LJRZAMJWHPVLRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN4O.CHF3O/c16-12-4-2-11(3-5-12)13-8-14(19-10-18-13)17-9-15(21)20-6-1-7-20;2-1(3,4)5/h2-5,8,10H,1,6-7,9H2,(H,17,18,19);5H.
What are the key properties of 1-(azetidin-1-yl)-2-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]ethanone;trifluoromethanol?
1-(azetidin-1-yl)-2-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]ethanone;trifluoromethanol has a molecular weight of 372.32 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azetidin-1-yl)-2-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]ethanone;trifluoromethanol is sourced from PubChem (CID 178126561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).