1-[1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]-3-[3-(2-oxo-1,3-diazinan-1-yl)phenyl]urea

C20H22F2N4O3 — CID 167784255

IUPAC1-[1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]-3-[3-(2-oxo-1,3-diazinan-1-yl)phenyl]urea
SMILESCC(NC(=O)Nc1cccc(N2CCCNC2=O)c1)C(O)c1ccc(F)c(F)c1
InChIInChI=1S/C20H22F2N4O3/c1-12(18(27)13-6-7-16(21)17(22)10-13)24-19(28)25-14-4-2-5-15(11-14)26-9-3-8-23-20(26)29/h2,4-7,10-12,18,27H,3,8-9H2,1H3,(H,23,29)(H2,24,25,28)
InChIKeyJTXCAEXWNLGIIG-UHFFFAOYSA-N
MW404.42 g/mol
LogP3.13
Rot. Bonds5

About 1-[1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]-3-[3-(2-oxo-1,3-diazinan-1-yl)phenyl]urea

1-[1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]-3-[3-(2-oxo-1,3-diazinan-1-yl)phenyl]urea (PubChem CID 167784255) has the molecular formula C20H22F2N4O3 and a molecular weight of 404.42 g/mol. Its IUPAC name is 1-[1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]-3-[3-(2-oxo-1,3-diazinan-1-yl)phenyl]urea.

Molecular Properties

Compound Name1-[1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]-3-[3-(2-oxo-1,3-diazinan-1-yl)phenyl]urea
PubChem CID167784255
Molecular FormulaC20H22F2N4O3
Molecular Weight404.42 g/mol
Exact Mass404.17
IUPAC Name1-[1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]-3-[3-(2-oxo-1,3-diazinan-1-yl)phenyl]urea
SMILESCC(NC(=O)Nc1cccc(N2CCCNC2=O)c1)C(O)c1ccc(F)c(F)c1
InChIInChI=1S/C20H22F2N4O3/c1-12(18(27)13-6-7-16(21)17(22)10-13)24-19(28)25-14-4-2-5-15(11-14)26-9-3-8-23-20(26)29/h2,4-7,10-12,18,27H,3,8-9H2,1H3,(H,23,29)(H2,24,25,28)
InChIKeyJTXCAEXWNLGIIG-UHFFFAOYSA-N
XLogP3.13
TPSA93.70 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 53.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(2-oxo-1,3-diazinan-1-yl)phenyl]acetamide
CID 79026340
1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[3-(2-oxoimidazolidin-1-yl)phenyl]urea
CID 55738407
3,4-difluoro-N-[3-(2-oxoimidazolidin-1-yl)phenyl]benzamide
CID 110874016
(2R)-2-methoxy-N-[3-(2-oxo-1,3-diazinan-1-yl)phenyl]-2-phenylacetamide
CID 124607892
2-methoxy-N-[3-(2-oxo-1,3-diazinan-1-yl)phenyl]-2-phenylacetamide
CID 122160047
1-(3,4-difluorophenyl)-1,3-diazinan-2-one
CID 115370833
N-[3-(2-oxoimidazolidin-1-yl)phenyl]acetamide
CID 47210940
2-methyl-N-[2-[[3-(2-oxoimidazolidin-1-yl)phenyl]carbamoylamino]ethyl]propanamide
CID 47039442
1-amino-N-[3-(2-oxo-1,3-diazinan-1-yl)phenyl]cyclopropane-1-carboxamide
CID 119809530
2-amino-N-[3-(2-oxo-1,3-diazinan-1-yl)phenyl]pentanamide;hydrochloride
CID 119338335
2-bromo-N-[3-(2-oxoimidazolidin-1-yl)phenyl]propanamide
CID 107903731
5-(4-fluorophenyl)-N-[3-(2-oxo-1,3-diazinan-1-yl)phenyl]thiophene-2-carboxamide
CID 99811761

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]-3-[3-(2-oxo-1,3-diazinan-1-yl)phenyl]urea?
The IUPAC name of 1-[1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]-3-[3-(2-oxo-1,3-diazinan-1-yl)phenyl]urea (CID 167784255) is 1-[1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]-3-[3-(2-oxo-1,3-diazinan-1-yl)phenyl]urea.
What is the SMILES notation for 1-[1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]-3-[3-(2-oxo-1,3-diazinan-1-yl)phenyl]urea?
The canonical SMILES for 1-[1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]-3-[3-(2-oxo-1,3-diazinan-1-yl)phenyl]urea is CC(NC(=O)Nc1cccc(N2CCCNC2=O)c1)C(O)c1ccc(F)c(F)c1.
What is the InChIKey of 1-[1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]-3-[3-(2-oxo-1,3-diazinan-1-yl)phenyl]urea?
The InChIKey is JTXCAEXWNLGIIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N4O3/c1-12(18(27)13-6-7-16(21)17(22)10-13)24-19(28)25-14-4-2-5-15(11-14)26-9-3-8-23-20(26)29/h2,4-7,10-12,18,27H,3,8-9H2,1H3,(H,23,29)(H2,24,25,28).
What are the key properties of 1-[1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]-3-[3-(2-oxo-1,3-diazinan-1-yl)phenyl]urea?
1-[1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]-3-[3-(2-oxo-1,3-diazinan-1-yl)phenyl]urea has a molecular weight of 404.42 g/mol, XLogP of 3.13, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]-3-[3-(2-oxo-1,3-diazinan-1-yl)phenyl]urea is sourced from PubChem (CID 167784255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).