1-[(1R)-1-[4-(difluoromethoxy)phenyl]ethyl]-3-[(2-methylpyrimidin-4-yl)methyl]urea

C16H18F2N4O2 — CID 94651103

IUPAC1-[(1R)-1-[4-(difluoromethoxy)phenyl]ethyl]-3-[(2-methylpyrimidin-4-yl)methyl]urea
SMILESCc1nccc(CNC(=O)N[C@H](C)c2ccc(OC(F)F)cc2)n1
InChIInChI=1S/C16H18F2N4O2/c1-10(12-3-5-14(6-4-12)24-15(17)18)21-16(23)20-9-13-7-8-19-11(2)22-13/h3-8,10,15H,9H2,1-2H3,(H2,20,21,23)/t10-/m1/s1
InChIKeyQRAJREFADDDRHG-SNVBAGLBSA-N
MW336.34 g/mol
LogP2.95
Rot. Bonds6

About 1-[(1R)-1-[4-(difluoromethoxy)phenyl]ethyl]-3-[(2-methylpyrimidin-4-yl)methyl]urea

1-[(1R)-1-[4-(difluoromethoxy)phenyl]ethyl]-3-[(2-methylpyrimidin-4-yl)methyl]urea (PubChem CID 94651103) has the molecular formula C16H18F2N4O2 and a molecular weight of 336.34 g/mol. Its IUPAC name is 1-[(1R)-1-[4-(difluoromethoxy)phenyl]ethyl]-3-[(2-methylpyrimidin-4-yl)methyl]urea.

Molecular Properties

Compound Name1-[(1R)-1-[4-(difluoromethoxy)phenyl]ethyl]-3-[(2-methylpyrimidin-4-yl)methyl]urea
PubChem CID94651103
Molecular FormulaC16H18F2N4O2
Molecular Weight336.34 g/mol
Exact Mass336.14
IUPAC Name1-[(1R)-1-[4-(difluoromethoxy)phenyl]ethyl]-3-[(2-methylpyrimidin-4-yl)methyl]urea
SMILESCc1nccc(CNC(=O)N[C@H](C)c2ccc(OC(F)F)cc2)n1
InChIInChI=1S/C16H18F2N4O2/c1-10(12-3-5-14(6-4-12)24-15(17)18)21-16(23)20-9-13-7-8-19-11(2)22-13/h3-8,10,15H,9H2,1-2H3,(H2,20,21,23)/t10-/m1/s1
InChIKeyQRAJREFADDDRHG-SNVBAGLBSA-N
XLogP2.95
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-methylbutan-2-yl)-3-[(2-methylpyrimidin-4-yl)methyl]urea
CID 47328249
1-[(2-methylpyrimidin-4-yl)methyl]-3-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 94651117
1-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-3-[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]urea
CID 94650251
2-[[(1R)-1-[4-(difluoromethoxy)phenyl]ethyl]carbamoylamino]-N-(2-methylpropyl)acetamide
CID 95054929
1-[1-[4-(difluoromethoxy)phenyl]ethyl]-3-(2-ethyl-2-hydroxybutyl)urea
CID 110910143
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[1-(3,4-difluorophenyl)ethyl]urea
CID 51291188
1-[4-chloro-3-(difluoromethoxy)phenyl]-3-[(2-methylpyrimidin-4-yl)methyl]urea
CID 75451509
N-(2-amino-2-oxoethyl)-4-[[1-[4-(difluoromethoxy)phenyl]ethylcarbamoylamino]methyl]benzamide
CID 47066698
N-(2-amino-2-oxoethyl)-4-[[[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]carbamoylamino]methyl]benzamide
CID 52509877
(2R)-4-hydroxy-2-[(2-methylpyrimidin-4-yl)methylcarbamoylamino]butanoic acid
CID 107827257
N-[2-[1-[4-(difluoromethoxy)phenyl]ethylamino]ethyl]-2-methylpropanamide
CID 43103925
1-[1-(4-ethoxyphenyl)ethyl]-3-[(2-fluorophenyl)methyl]urea
CID 16579741

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[4-(difluoromethoxy)phenyl]ethyl]-3-[(2-methylpyrimidin-4-yl)methyl]urea?
The IUPAC name of 1-[(1R)-1-[4-(difluoromethoxy)phenyl]ethyl]-3-[(2-methylpyrimidin-4-yl)methyl]urea (CID 94651103) is 1-[(1R)-1-[4-(difluoromethoxy)phenyl]ethyl]-3-[(2-methylpyrimidin-4-yl)methyl]urea.
What is the SMILES notation for 1-[(1R)-1-[4-(difluoromethoxy)phenyl]ethyl]-3-[(2-methylpyrimidin-4-yl)methyl]urea?
The canonical SMILES for 1-[(1R)-1-[4-(difluoromethoxy)phenyl]ethyl]-3-[(2-methylpyrimidin-4-yl)methyl]urea is Cc1nccc(CNC(=O)N[C@H](C)c2ccc(OC(F)F)cc2)n1.
What is the InChIKey of 1-[(1R)-1-[4-(difluoromethoxy)phenyl]ethyl]-3-[(2-methylpyrimidin-4-yl)methyl]urea?
The InChIKey is QRAJREFADDDRHG-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H18F2N4O2/c1-10(12-3-5-14(6-4-12)24-15(17)18)21-16(23)20-9-13-7-8-19-11(2)22-13/h3-8,10,15H,9H2,1-2H3,(H2,20,21,23)/t10-/m1/s1.
What are the key properties of 1-[(1R)-1-[4-(difluoromethoxy)phenyl]ethyl]-3-[(2-methylpyrimidin-4-yl)methyl]urea?
1-[(1R)-1-[4-(difluoromethoxy)phenyl]ethyl]-3-[(2-methylpyrimidin-4-yl)methyl]urea has a molecular weight of 336.34 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-[4-(difluoromethoxy)phenyl]ethyl]-3-[(2-methylpyrimidin-4-yl)methyl]urea is sourced from PubChem (CID 94651103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).