1-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea

C21H21F3N6O — CID 122325657

IUPAC1-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCCNc1nc(C)cc(Nc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)n1
InChIInChI=1S/C21H21F3N6O/c1-3-25-19-26-13(2)11-18(30-19)27-15-7-9-16(10-8-15)28-20(31)29-17-6-4-5-14(12-17)21(22,23)24/h4-12H,3H2,1-2H3,(H2,28,29,31)(H2,25,26,27,30)
InChIKeyMYRHPEMASGDVMM-UHFFFAOYSA-N
MW430.43 g/mol
LogP5.62
Rot. Bonds6

About 1-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 122325657) has the molecular formula C21H21F3N6O and a molecular weight of 430.43 g/mol. Its IUPAC name is 1-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID122325657
Molecular FormulaC21H21F3N6O
Molecular Weight430.43 g/mol
Exact Mass430.17
IUPAC Name1-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCCNc1nc(C)cc(Nc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)n1
InChIInChI=1S/C21H21F3N6O/c1-3-25-19-26-13(2)11-18(30-19)27-15-7-9-16(10-8-15)28-20(31)29-17-6-4-5-14(12-17)21(22,23)24/h4-12H,3H2,1-2H3,(H2,28,29,31)(H2,25,26,27,30)
InChIKeyMYRHPEMASGDVMM-UHFFFAOYSA-N
XLogP5.62
TPSA90.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.43
LogP ≤ 55.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-3-(3-methylsulfanylphenyl)urea
CID 56921997
1-(2-chlorophenyl)-3-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]urea
CID 53047962
N-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-3-fluorobenzamide
CID 53047801
2-N-tert-butyl-6-methyl-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112924811
N-[4-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-4-(trifluoromethyl)benzamide
CID 18566630
2-N-[2-(dimethylamino)ethyl]-6-methyl-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112913066
3-chloro-N-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]benzamide
CID 53047804
tert-butyl N-methyl-N-[3-[[6-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]pyrimidin-4-yl]amino]propyl]carbamate
CID 122507335
N-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-2-pyrrol-1-ylacetamide
CID 122325817
2-N-[4-(dimethylamino)phenyl]-6-methyl-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112931305
1-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]-3-phenylurea
CID 18566756
1-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-3-(3-fluorophenyl)urea
CID 56923369

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 122325657) is 1-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is CCNc1nc(C)cc(Nc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)n1.
What is the InChIKey of 1-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is MYRHPEMASGDVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N6O/c1-3-25-19-26-13(2)11-18(30-19)27-15-7-9-16(10-8-15)28-20(31)29-17-6-4-5-14(12-17)21(22,23)24/h4-12H,3H2,1-2H3,(H2,28,29,31)(H2,25,26,27,30).
What are the key properties of 1-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 430.43 g/mol, XLogP of 5.62, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 122325657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).