1-[4-[3-(dimethylamino)propylamino]-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethyl)phenyl]urea

C18H29F3N6O — CID 145147122

IUPAC1-[4-[3-(dimethylamino)propylamino]-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCC1CC(NCCCN(C)C)NC(NC(=O)Nc2ccc(C(F)(F)F)cc2)N1
InChIInChI=1S/C18H29F3N6O/c1-12-11-15(22-9-4-10-27(2)3)25-16(23-12)26-17(28)24-14-7-5-13(6-8-14)18(19,20)21/h5-8,12,15-16,22-23,25H,4,9-11H2,1-3H3,(H2,24,26,28)
InChIKeyKSGCAPODXOLBGF-UHFFFAOYSA-N
MW402.47 g/mol
LogP1.95
Rot. Bonds7

About 1-[4-[3-(dimethylamino)propylamino]-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethyl)phenyl]urea

1-[4-[3-(dimethylamino)propylamino]-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 145147122) has the molecular formula C18H29F3N6O and a molecular weight of 402.47 g/mol. Its IUPAC name is 1-[4-[3-(dimethylamino)propylamino]-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[3-(dimethylamino)propylamino]-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID145147122
Molecular FormulaC18H29F3N6O
Molecular Weight402.47 g/mol
Exact Mass402.24
IUPAC Name1-[4-[3-(dimethylamino)propylamino]-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCC1CC(NCCCN(C)C)NC(NC(=O)Nc2ccc(C(F)(F)F)cc2)N1
InChIInChI=1S/C18H29F3N6O/c1-12-11-15(22-9-4-10-27(2)3)25-16(23-12)26-17(28)24-14-7-5-13(6-8-14)18(19,20)21/h5-8,12,15-16,22-23,25H,4,9-11H2,1-3H3,(H2,24,26,28)
InChIKeyKSGCAPODXOLBGF-UHFFFAOYSA-N
XLogP1.95
TPSA80.46 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 51.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3-chloro-4-(trifluoromethoxy)phenyl]-3-[4-[3-(dimethylamino)propylamino]-6-methyl-1,3-diazinan-2-yl]urea
CID 134297564
1-[3-(dimethylamino)propyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 108896244
1-[4-(butylamino)-6-methyl-1,3-diazinan-2-yl]-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)urea
CID 134297482
1-[4-[3-(dimethylamino)propylamino]-6-methyl-1,3-diazinan-2-yl]-3-[3-[[methyl-[2-[[6-methyl-2-(1,2,3,4-tetrahydroquinolin-6-ylcarbamoylamino)-1,3-diazinan-4-yl]amino]ethyl]amino]methyl]-1,2,3,4-tetrahydroquinolin-6-yl]urea
CID 142295418
1-[4-methyl-6-[4-(methylamino)butylamino]-1,3-diazinan-2-yl]-3-naphthalen-2-ylurea
CID 134297686
1-[4-[(2,2-difluoro-3-hydroxypropyl)amino]-6-methyl-1,3-diazinan-2-yl]-3-phenylurea
CID 145147158
1-(5-methylpiperidin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 107585253
N',N'-dimethyl-N-[4-(trifluoromethyl)phenyl]propane-1,3-diamine
CID 62648258
1-[3-[(4-bromophenyl)carbamoylamino]propyl]-1-[3-(dimethylamino)propyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 68918542
1-N-[3-(dimethylamino)propyl]-3-N-[4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
CID 109053461
1-[6-[3-(dimethylamino)propylamino]-1-propyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 166969835
1-[3-[(4-bromophenyl)carbamoylamino]propyl]-1-[2-(dimethylamino)ethyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 68923663

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(dimethylamino)propylamino]-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[3-(dimethylamino)propylamino]-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethyl)phenyl]urea (CID 145147122) is 1-[4-[3-(dimethylamino)propylamino]-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[3-(dimethylamino)propylamino]-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[3-(dimethylamino)propylamino]-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethyl)phenyl]urea is CC1CC(NCCCN(C)C)NC(NC(=O)Nc2ccc(C(F)(F)F)cc2)N1.
What is the InChIKey of 1-[4-[3-(dimethylamino)propylamino]-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is KSGCAPODXOLBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29F3N6O/c1-12-11-15(22-9-4-10-27(2)3)25-16(23-12)26-17(28)24-14-7-5-13(6-8-14)18(19,20)21/h5-8,12,15-16,22-23,25H,4,9-11H2,1-3H3,(H2,24,26,28).
What are the key properties of 1-[4-[3-(dimethylamino)propylamino]-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[4-[3-(dimethylamino)propylamino]-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 402.47 g/mol, XLogP of 1.95, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(dimethylamino)propylamino]-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 145147122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).