1-(3,4-dichlorophenyl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]urea

C17H18Cl2F4N6O — CID 155451223

IUPAC1-(3,4-dichlorophenyl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]urea
SMILESCN(C)CCCNc1nc(NC(=O)Nc2ccc(Cl)c(Cl)c2)nc(C(F)(F)F)c1F
InChIInChI=1S/C17H18Cl2F4N6O/c1-29(2)7-3-6-24-14-12(20)13(17(21,22)23)26-15(27-14)28-16(30)25-9-4-5-10(18)11(19)8-9/h4-5,8H,3,6-7H2,1-2H3,(H3,24,25,26,27,28,30)
InChIKeyLZVGTFNCCJCMPT-UHFFFAOYSA-N
MW469.27 g/mol
LogP4.95
Rot. Bonds7

About 1-(3,4-dichlorophenyl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]urea

1-(3,4-dichlorophenyl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]urea (PubChem CID 155451223) has the molecular formula C17H18Cl2F4N6O and a molecular weight of 469.27 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]urea.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]urea
PubChem CID155451223
Molecular FormulaC17H18Cl2F4N6O
Molecular Weight469.27 g/mol
Exact Mass468.09
IUPAC Name1-(3,4-dichlorophenyl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]urea
SMILESCN(C)CCCNc1nc(NC(=O)Nc2ccc(Cl)c(Cl)c2)nc(C(F)(F)F)c1F
InChIInChI=1S/C17H18Cl2F4N6O/c1-29(2)7-3-6-24-14-12(20)13(17(21,22)23)26-15(27-14)28-16(30)25-9-4-5-10(18)11(19)8-9/h4-5,8H,3,6-7H2,1-2H3,(H3,24,25,26,27,28,30)
InChIKeyLZVGTFNCCJCMPT-UHFFFAOYSA-N
XLogP4.95
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.27
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 155451221
1-(3-chloro-4-methylphenyl)-3-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]urea
CID 159714746
1-(3-chloroisoquinolin-6-yl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-methylpyrimidin-2-yl]urea
CID 155451217
1-[4-amino-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[4-amino-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[4-(hydroxyamino)-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea;1-[4-(methoxyamino)-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-methylisoquinolin-6-yl)urea
CID 159020278
1-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]-3-(4-methylphenyl)urea
CID 159714745
N'-[4-chloro-3-(trifluoromethyl)phenyl]-N-[3-(dimethylamino)propyl]oxamide
CID 108515808
1-[4-[3-(dimethylamino)propylamino]-6-propan-2-ylpyrimidin-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 134297558
1-[2-(3,4-dichlorophenyl)-4-[3-(dimethylamino)propylamino]-2-methylbutyl]-3-(3,4-difluorophenyl)urea
CID 23567270
1-(4-chloro-6-methylpyrimidin-2-yl)-3-(3-methylphenyl)urea;1-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-(3-methylphenyl)urea
CID 158693336
N-(3-chloro-4-fluorophenyl)-5-[3-(dimethylamino)propylamino]pyridine-3-carboxamide
CID 109229991
1-[4-[3-(dimethylamino)propylamino]pyrimidin-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 134284696
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-fluoro-6-methylpyrimidin-2-yl)urea
CID 135312538

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]urea?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]urea (CID 155451223) is 1-(3,4-dichlorophenyl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]urea.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]urea?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]urea is CN(C)CCCNc1nc(NC(=O)Nc2ccc(Cl)c(Cl)c2)nc(C(F)(F)F)c1F.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]urea?
The InChIKey is LZVGTFNCCJCMPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2F4N6O/c1-29(2)7-3-6-24-14-12(20)13(17(21,22)23)26-15(27-14)28-16(30)25-9-4-5-10(18)11(19)8-9/h4-5,8H,3,6-7H2,1-2H3,(H3,24,25,26,27,28,30).
What are the key properties of 1-(3,4-dichlorophenyl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]urea?
1-(3,4-dichlorophenyl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]urea has a molecular weight of 469.27 g/mol, XLogP of 4.95, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]urea is sourced from PubChem (CID 155451223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).