1-[4-(2-hydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea

C16H24F3N5O3 — CID 145146988

IUPAC1-[4-(2-hydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCC(O)CNC1CC(C)NC(NC(=O)Nc2ccc(OC(F)(F)F)cc2)N1
InChIInChI=1S/C16H24F3N5O3/c1-9-7-13(20-8-10(2)25)23-14(21-9)24-15(26)22-11-3-5-12(6-4-11)27-16(17,18)19/h3-6,9-10,13-14,20-21,23,25H,7-8H2,1-2H3,(H2,22,24,26)
InChIKeyFGFGVVCTAOMGAK-UHFFFAOYSA-N
MW391.39 g/mol
LogP1.26
Rot. Bonds6

About 1-[4-(2-hydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea

1-[4-(2-hydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 145146988) has the molecular formula C16H24F3N5O3 and a molecular weight of 391.39 g/mol. Its IUPAC name is 1-[4-(2-hydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[4-(2-hydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID145146988
Molecular FormulaC16H24F3N5O3
Molecular Weight391.39 g/mol
Exact Mass391.18
IUPAC Name1-[4-(2-hydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCC(O)CNC1CC(C)NC(NC(=O)Nc2ccc(OC(F)(F)F)cc2)N1
InChIInChI=1S/C16H24F3N5O3/c1-9-7-13(20-8-10(2)25)23-14(21-9)24-15(26)22-11-3-5-12(6-4-11)27-16(17,18)19/h3-6,9-10,13-14,20-21,23,25H,7-8H2,1-2H3,(H2,22,24,26)
InChIKeyFGFGVVCTAOMGAK-UHFFFAOYSA-N
XLogP1.26
TPSA106.68 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.39
LogP ≤ 51.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 1-[4-(2-hydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea with MolForge

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Related Compounds

1-(4-cyclopropyl-6-methyl-1,3-diazinan-2-yl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 142295352
1-[3-chloro-4-(trifluoromethoxy)phenyl]-3-[4-[3-(dimethylamino)propylamino]-6-methyl-1,3-diazinan-2-yl]urea
CID 134297564
1-[1-(2-methylbutanoyl)piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 71680197
1-[2-methyl-3-(methylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 115565113
1-(2-methylpropoxy)-3-[4-(trifluoromethoxy)phenyl]urea
CID 115752914
(2R)-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanoic acid
CID 51428415
1-(4-aminobutan-2-yl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 115564848
1-(4-amino-2-methylbutyl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 115565179
(2S)-4-methyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pentanoate
CID 7562583
1-(2-cyclopropyl-1-hydroxypropan-2-yl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 111976217
1-[1-[2-[4-amino-4-(2-hydroxypropylamino)butan-2-yl]-1,2-dimethylcyclopropyl]ethyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 122520089
1-[(3-aminocyclobutyl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 115565176

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-hydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[4-(2-hydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 145146988) is 1-[4-(2-hydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[4-(2-hydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[4-(2-hydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea is CC(O)CNC1CC(C)NC(NC(=O)Nc2ccc(OC(F)(F)F)cc2)N1.
What is the InChIKey of 1-[4-(2-hydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is FGFGVVCTAOMGAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F3N5O3/c1-9-7-13(20-8-10(2)25)23-14(21-9)24-15(26)22-11-3-5-12(6-4-11)27-16(17,18)19/h3-6,9-10,13-14,20-21,23,25H,7-8H2,1-2H3,(H2,22,24,26).
What are the key properties of 1-[4-(2-hydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
1-[4-(2-hydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 391.39 g/mol, XLogP of 1.26, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-hydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 145146988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).