1-[(3,4-dihydroxyoxan-2-yl)methyl]-3-phenylurea;6-(trifluoromethyl)pyrazin-2-amine

C18H22F3N5O4 — CID 171557683

IUPAC1-[(3,4-dihydroxyoxan-2-yl)methyl]-3-phenylurea;6-(trifluoromethyl)pyrazin-2-amine
SMILESNc1cncc(C(F)(F)F)n1.O=C(NCC1OCCC(O)C1O)Nc1ccccc1
InChIInChI=1S/C13H18N2O4.C5H4F3N3/c16-10-6-7-19-11(12(10)17)8-14-13(18)15-9-4-2-1-3-5-9;6-5(7,8)3-1-10-2-4(9)11-3/h1-5,10-12,16-17H,6-8H2,(H2,14,15,18);1-2H,(H2,9,11)
InChIKeyJUNBPICISJCTQF-UHFFFAOYSA-N
MW429.40 g/mol
LogP1.40
Rot. Bonds3

About 1-[(3,4-dihydroxyoxan-2-yl)methyl]-3-phenylurea;6-(trifluoromethyl)pyrazin-2-amine

1-[(3,4-dihydroxyoxan-2-yl)methyl]-3-phenylurea;6-(trifluoromethyl)pyrazin-2-amine (PubChem CID 171557683) has the molecular formula C18H22F3N5O4 and a molecular weight of 429.40 g/mol. Its IUPAC name is 1-[(3,4-dihydroxyoxan-2-yl)methyl]-3-phenylurea;6-(trifluoromethyl)pyrazin-2-amine.

Molecular Properties

Compound Name1-[(3,4-dihydroxyoxan-2-yl)methyl]-3-phenylurea;6-(trifluoromethyl)pyrazin-2-amine
PubChem CID171557683
Molecular FormulaC18H22F3N5O4
Molecular Weight429.40 g/mol
Exact Mass429.16
IUPAC Name1-[(3,4-dihydroxyoxan-2-yl)methyl]-3-phenylurea;6-(trifluoromethyl)pyrazin-2-amine
SMILESNc1cncc(C(F)(F)F)n1.O=C(NCC1OCCC(O)C1O)Nc1ccccc1
InChIInChI=1S/C13H18N2O4.C5H4F3N3/c16-10-6-7-19-11(12(10)17)8-14-13(18)15-9-4-2-1-3-5-9;6-5(7,8)3-1-10-2-4(9)11-3/h1-5,10-12,16-17H,6-8H2,(H2,14,15,18);1-2H,(H2,9,11)
InChIKeyJUNBPICISJCTQF-UHFFFAOYSA-N
XLogP1.40
TPSA142.62 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.40
LogP ≤ 51.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2,4-difluorophenyl)-3-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-pyridin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]urea
CID 28962058
N-[2-[(2R,5R,6R)-5-[[(2,5-difluoroanilino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]ethyl]-2-pyrazinecarboxamide
CID 54639529
N-[2-[(2R,5R,6S)-5-[[(2,5-difluoroanilino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]ethyl]-2-pyrazinecarboxamide
CID 54639530
1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-pyridin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]-3-phenylurea
CID 28962055
N-[2-[(2S,5R,6S)-5-[[(2,5-difluoroanilino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]ethyl]-2-pyrazinecarboxamide
CID 54639527
N-[2-[(2R,5S,6R)-5-[[(2,5-difluoroanilino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]ethyl]-2-pyrazinecarboxamide
CID 54639528
N-[2-[(2S,5S,6R)-5-[[(2,5-difluoroanilino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]ethyl]-2-pyrazinecarboxamide
CID 54639531
N-[2-[(2S,5S,6S)-5-[[(2,5-difluoroanilino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]ethyl]-2-pyrazinecarboxamide
CID 54639532
N-[2-[(2R,5S,6S)-5-[[(2,5-difluoroanilino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]ethyl]-2-pyrazinecarboxamide
CID 54639533
2-[4-[[5-Methyl-6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone
CID 58118030
2-[4-[[5-Amino-6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone
CID 143820600
(2R,3R,4R,5S)-2-(anilinomethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167221552

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dihydroxyoxan-2-yl)methyl]-3-phenylurea;6-(trifluoromethyl)pyrazin-2-amine?
The IUPAC name of 1-[(3,4-dihydroxyoxan-2-yl)methyl]-3-phenylurea;6-(trifluoromethyl)pyrazin-2-amine (CID 171557683) is 1-[(3,4-dihydroxyoxan-2-yl)methyl]-3-phenylurea;6-(trifluoromethyl)pyrazin-2-amine.
What is the SMILES notation for 1-[(3,4-dihydroxyoxan-2-yl)methyl]-3-phenylurea;6-(trifluoromethyl)pyrazin-2-amine?
The canonical SMILES for 1-[(3,4-dihydroxyoxan-2-yl)methyl]-3-phenylurea;6-(trifluoromethyl)pyrazin-2-amine is Nc1cncc(C(F)(F)F)n1.O=C(NCC1OCCC(O)C1O)Nc1ccccc1.
What is the InChIKey of 1-[(3,4-dihydroxyoxan-2-yl)methyl]-3-phenylurea;6-(trifluoromethyl)pyrazin-2-amine?
The InChIKey is JUNBPICISJCTQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4.C5H4F3N3/c16-10-6-7-19-11(12(10)17)8-14-13(18)15-9-4-2-1-3-5-9;6-5(7,8)3-1-10-2-4(9)11-3/h1-5,10-12,16-17H,6-8H2,(H2,14,15,18);1-2H,(H2,9,11).
What are the key properties of 1-[(3,4-dihydroxyoxan-2-yl)methyl]-3-phenylurea;6-(trifluoromethyl)pyrazin-2-amine?
1-[(3,4-dihydroxyoxan-2-yl)methyl]-3-phenylurea;6-(trifluoromethyl)pyrazin-2-amine has a molecular weight of 429.40 g/mol, XLogP of 1.40, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dihydroxyoxan-2-yl)methyl]-3-phenylurea;6-(trifluoromethyl)pyrazin-2-amine is sourced from PubChem (CID 171557683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).