1-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]-3-(4-methylphenyl)urea

C18H23F3N6O — CID 159714745

IUPAC1-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2nc(NCCCN(C)C)cc(C(F)(F)F)n2)cc1
InChIInChI=1S/C18H23F3N6O/c1-12-5-7-13(8-6-12)23-17(28)26-16-24-14(18(19,20)21)11-15(25-16)22-9-4-10-27(2)3/h5-8,11H,4,9-10H2,1-3H3,(H3,22,23,24,25,26,28)
InChIKeyQMDZVWPEUNEEBM-UHFFFAOYSA-N
MW396.42 g/mol
LogP3.81
Rot. Bonds7

About 1-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]-3-(4-methylphenyl)urea

1-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]-3-(4-methylphenyl)urea (PubChem CID 159714745) has the molecular formula C18H23F3N6O and a molecular weight of 396.42 g/mol. Its IUPAC name is 1-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]-3-(4-methylphenyl)urea
PubChem CID159714745
Molecular FormulaC18H23F3N6O
Molecular Weight396.42 g/mol
Exact Mass396.19
IUPAC Name1-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2nc(NCCCN(C)C)cc(C(F)(F)F)n2)cc1
InChIInChI=1S/C18H23F3N6O/c1-12-5-7-13(8-6-12)23-17(28)26-16-24-14(18(19,20)21)11-15(25-16)22-9-4-10-27(2)3/h5-8,11H,4,9-10H2,1-3H3,(H3,22,23,24,25,26,28)
InChIKeyQMDZVWPEUNEEBM-UHFFFAOYSA-N
XLogP3.81
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 53.81
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-(3-chloro-4-methylphenyl)-3-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]urea
CID 159714746
1-[4-[3-(dimethylamino)propylamino]-6-propan-2-ylpyrimidin-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 134297558
1-[4-[3-(dimethylamino)propylamino]pyrimidin-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 134284696
1-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-(3-methoxyphenyl)urea
CID 122507226
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
1-[3-(dimethylamino)propyl]-3-(4-methylphenyl)urea
CID 47103513
1-(3,4-dichlorophenyl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]urea
CID 155451223
1-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 155451221
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
tert-butyl N-methyl-N-[3-[[6-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]pyrimidin-4-yl]amino]propyl]carbamate
CID 122507335
1-[4-(hydroxyamino)-6-(trifluoromethyl)pyrimidin-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 155451100
2-[3-(dimethylamino)propylamino]-6-methyl-N-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
CID 109325516

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]-3-(4-methylphenyl)urea?
The IUPAC name of 1-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]-3-(4-methylphenyl)urea (CID 159714745) is 1-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]-3-(4-methylphenyl)urea?
The canonical SMILES for 1-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]-3-(4-methylphenyl)urea is Cc1ccc(NC(=O)Nc2nc(NCCCN(C)C)cc(C(F)(F)F)n2)cc1.
What is the InChIKey of 1-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]-3-(4-methylphenyl)urea?
The InChIKey is QMDZVWPEUNEEBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N6O/c1-12-5-7-13(8-6-12)23-17(28)26-16-24-14(18(19,20)21)11-15(25-16)22-9-4-10-27(2)3/h5-8,11H,4,9-10H2,1-3H3,(H3,22,23,24,25,26,28).
What are the key properties of 1-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]-3-(4-methylphenyl)urea?
1-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]-3-(4-methylphenyl)urea has a molecular weight of 396.42 g/mol, XLogP of 3.81, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]-3-(4-methylphenyl)urea is sourced from PubChem (CID 159714745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).