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

C16H30F3N5O2 — CID 140900587

IUPAC1-[4-(2-hydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethyl)cyclohexyl]urea
SMILESCC(O)CNC1CC(C)NC(NC(=O)NC2CCC(C(F)(F)F)CC2)N1
InChIInChI=1S/C16H30F3N5O2/c1-9-7-13(20-8-10(2)25)23-14(21-9)24-15(26)22-12-5-3-11(4-6-12)16(17,18)19/h9-14,20-21,23,25H,3-8H2,1-2H3,(H2,22,24,26)
InChIKeyZZOBEBVYDGCVMS-UHFFFAOYSA-N
MW381.44 g/mol
LogP0.96
Rot. Bonds5

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

1-[4-(2-hydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethyl)cyclohexyl]urea (PubChem CID 140900587) has the molecular formula C16H30F3N5O2 and a molecular weight of 381.44 g/mol. Its IUPAC name is 1-[4-(2-hydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethyl)cyclohexyl]urea.

Molecular Properties

Compound Name1-[4-(2-hydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethyl)cyclohexyl]urea
PubChem CID140900587
Molecular FormulaC16H30F3N5O2
Molecular Weight381.44 g/mol
Exact Mass381.24
IUPAC Name1-[4-(2-hydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethyl)cyclohexyl]urea
SMILESCC(O)CNC1CC(C)NC(NC(=O)NC2CCC(C(F)(F)F)CC2)N1
InChIInChI=1S/C16H30F3N5O2/c1-9-7-13(20-8-10(2)25)23-14(21-9)24-15(26)22-12-5-3-11(4-6-12)16(17,18)19/h9-14,20-21,23,25H,3-8H2,1-2H3,(H2,22,24,26)
InChIKeyZZOBEBVYDGCVMS-UHFFFAOYSA-N
XLogP0.96
TPSA97.45 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.44
LogP ≤ 50.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(2-hydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]-3-[3-(trifluoromethyl)cyclohexyl]urea
CID 140900458
1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-[4-(2,3-dihydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]urea
CID 149424836
1-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(4-tert-butylcyclohexyl)urea
CID 140900524
1-[4-(2-hydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 145146988
1-[4-[(2,2-difluoro-3-hydroxypropyl)amino]-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea
CID 140900588
1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-methyl-6-[2-(methylamino)ethylamino]-1,3-diazinan-2-yl]urea;ethane
CID 145146966
1-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-3-[4-(ethylamino)-6-methyl-1,3-diazinan-2-yl]urea
CID 140900445
1-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-3-[4-[2-(dimethylamino)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea
CID 140900629
1-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-3-[4-methyl-6-(propylamino)-1,3-diazinan-2-yl]urea
CID 140900640
1-[4-(2-hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3-methylcyclohexyl)urea
CID 140900468
1-(3,4-dichlorocyclohexyl)-3-[4-(4-hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]urea
CID 140900509
1-(4-methoxycyclohexyl)-3-[4-methyl-6-(2-pyrrolidin-2-ylethylamino)-1,3-diazinan-2-yl]urea
CID 140900513

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-hydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethyl)cyclohexyl]urea?
The IUPAC name of 1-[4-(2-hydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethyl)cyclohexyl]urea (CID 140900587) is 1-[4-(2-hydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethyl)cyclohexyl]urea.
What is the SMILES notation for 1-[4-(2-hydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethyl)cyclohexyl]urea?
The canonical SMILES for 1-[4-(2-hydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethyl)cyclohexyl]urea is CC(O)CNC1CC(C)NC(NC(=O)NC2CCC(C(F)(F)F)CC2)N1.
What is the InChIKey of 1-[4-(2-hydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethyl)cyclohexyl]urea?
The InChIKey is ZZOBEBVYDGCVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30F3N5O2/c1-9-7-13(20-8-10(2)25)23-14(21-9)24-15(26)22-12-5-3-11(4-6-12)16(17,18)19/h9-14,20-21,23,25H,3-8H2,1-2H3,(H2,22,24,26).
What are the key properties of 1-[4-(2-hydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethyl)cyclohexyl]urea?
1-[4-(2-hydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethyl)cyclohexyl]urea has a molecular weight of 381.44 g/mol, XLogP of 0.96, 5 rotatable bonds, 6 hydrogen bond donors, and 5 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-(trifluoromethyl)cyclohexyl]urea is sourced from PubChem (CID 140900587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).