1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-methyl-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]urea

C20H17ClF3N5O2 — CID 123897305

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-methyl-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]urea
SMILESCNc1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(C)c2)ncn1
InChIInChI=1S/C20H17ClF3N5O2/c1-11-7-13(31-18-9-17(25-2)26-10-27-18)4-6-16(11)29-19(30)28-12-3-5-15(21)14(8-12)20(22,23)24/h3-10H,1-2H3,(H,25,26,27)(H2,28,29,30)
InChIKeyLTIFLBRQFIFJIN-UHFFFAOYSA-N
MW451.84 g/mol
LogP5.94
Rot. Bonds5

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-methyl-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-methyl-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]urea (PubChem CID 123897305) has the molecular formula C20H17ClF3N5O2 and a molecular weight of 451.84 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-methyl-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-methyl-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]urea
PubChem CID123897305
Molecular FormulaC20H17ClF3N5O2
Molecular Weight451.84 g/mol
Exact Mass451.10
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-methyl-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]urea
SMILESCNc1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(C)c2)ncn1
InChIInChI=1S/C20H17ClF3N5O2/c1-11-7-13(31-18-9-17(25-2)26-10-27-18)4-6-16(11)29-19(30)28-12-3-5-15(21)14(8-12)20(22,23)24/h3-10H,1-2H3,(H,25,26,27)(H2,28,29,30)
InChIKeyLTIFLBRQFIFJIN-UHFFFAOYSA-N
XLogP5.94
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.84
LogP ≤ 55.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-methyl-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-methyl-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]urea (CID 123897305) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-methyl-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-methyl-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-methyl-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]urea is CNc1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(C)c2)ncn1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-methyl-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]urea?
The InChIKey is LTIFLBRQFIFJIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3N5O2/c1-11-7-13(31-18-9-17(25-2)26-10-27-18)4-6-16(11)29-19(30)28-12-3-5-15(21)14(8-12)20(22,23)24/h3-10H,1-2H3,(H,25,26,27)(H2,28,29,30).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-methyl-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-methyl-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]urea has a molecular weight of 451.84 g/mol, XLogP of 5.94, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-methyl-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]urea is sourced from PubChem (CID 123897305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).