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

C16H21F3N4O2 — CID 142295352

IUPAC1-(4-cyclopropyl-6-methyl-1,3-diazinan-2-yl)-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCC1CC(C2CC2)NC(NC(=O)Nc2ccc(OC(F)(F)F)cc2)N1
InChIInChI=1S/C16H21F3N4O2/c1-9-8-13(10-2-3-10)22-14(20-9)23-15(24)21-11-4-6-12(7-5-11)25-16(17,18)19/h4-7,9-10,13-14,20,22H,2-3,8H2,1H3,(H2,21,23,24)
InChIKeyXAXJBPLFMYQEBT-UHFFFAOYSA-N
MW358.36 g/mol
LogP2.74
Rot. Bonds4

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

1-(4-cyclopropyl-6-methyl-1,3-diazinan-2-yl)-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 142295352) has the molecular formula C16H21F3N4O2 and a molecular weight of 358.36 g/mol. Its IUPAC name is 1-(4-cyclopropyl-6-methyl-1,3-diazinan-2-yl)-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-(4-cyclopropyl-6-methyl-1,3-diazinan-2-yl)-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID142295352
Molecular FormulaC16H21F3N4O2
Molecular Weight358.36 g/mol
Exact Mass358.16
IUPAC Name1-(4-cyclopropyl-6-methyl-1,3-diazinan-2-yl)-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCC1CC(C2CC2)NC(NC(=O)Nc2ccc(OC(F)(F)F)cc2)N1
InChIInChI=1S/C16H21F3N4O2/c1-9-8-13(10-2-3-10)22-14(20-9)23-15(24)21-11-4-6-12(7-5-11)25-16(17,18)19/h4-7,9-10,13-14,20,22H,2-3,8H2,1H3,(H2,21,23,24)
InChIKeyXAXJBPLFMYQEBT-UHFFFAOYSA-N
XLogP2.74
TPSA74.42 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 52.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(2-hydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 145146988
1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-[3-methyl-4-(trifluoromethoxy)phenyl]urea
CID 134297449
1-[4-(trifluoromethoxy)phenyl]-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)urea
CID 139210751
methyl 2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]acetate
CID 115565125
3-amino-N-[4-(trifluoromethoxy)phenyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 119672844
N-[4-(trifluoromethoxy)phenyl]carbamoyl chloride
CID 22420988
1-(1-tert-butylsulfanylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea;ethane
CID 145475089
(3S,5R)-3,5-dimethyl-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide
CID 51944394
1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 112834813
1-(2-cyclopropyl-1-hydroxypropan-2-yl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 111976217
(3S)-3-methyl-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
CID 104976383
1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 11516527

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclopropyl-6-methyl-1,3-diazinan-2-yl)-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-(4-cyclopropyl-6-methyl-1,3-diazinan-2-yl)-3-[4-(trifluoromethoxy)phenyl]urea (CID 142295352) is 1-(4-cyclopropyl-6-methyl-1,3-diazinan-2-yl)-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-(4-cyclopropyl-6-methyl-1,3-diazinan-2-yl)-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-(4-cyclopropyl-6-methyl-1,3-diazinan-2-yl)-3-[4-(trifluoromethoxy)phenyl]urea is CC1CC(C2CC2)NC(NC(=O)Nc2ccc(OC(F)(F)F)cc2)N1.
What is the InChIKey of 1-(4-cyclopropyl-6-methyl-1,3-diazinan-2-yl)-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is XAXJBPLFMYQEBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N4O2/c1-9-8-13(10-2-3-10)22-14(20-9)23-15(24)21-11-4-6-12(7-5-11)25-16(17,18)19/h4-7,9-10,13-14,20,22H,2-3,8H2,1H3,(H2,21,23,24).
What are the key properties of 1-(4-cyclopropyl-6-methyl-1,3-diazinan-2-yl)-3-[4-(trifluoromethoxy)phenyl]urea?
1-(4-cyclopropyl-6-methyl-1,3-diazinan-2-yl)-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 358.36 g/mol, XLogP of 2.74, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclopropyl-6-methyl-1,3-diazinan-2-yl)-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 142295352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).