1-[4-(6-aminopyrimidin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea

C18H14F3N5O2 — CID 58659346

IUPAC1-[4-(6-aminopyrimidin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESNc1cc(Oc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)ncn1
InChIInChI=1S/C18H14F3N5O2/c19-18(20,21)11-2-1-3-13(8-11)26-17(27)25-12-4-6-14(7-5-12)28-16-9-15(22)23-10-24-16/h1-10H,(H2,22,23,24)(H2,25,26,27)
InChIKeyAVKRLFMBOPHBOL-UHFFFAOYSA-N
MW389.34 g/mol
LogP4.51
Rot. Bonds4

About 1-[4-(6-aminopyrimidin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[4-(6-aminopyrimidin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 58659346) has the molecular formula C18H14F3N5O2 and a molecular weight of 389.34 g/mol. Its IUPAC name is 1-[4-(6-aminopyrimidin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(6-aminopyrimidin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID58659346
Molecular FormulaC18H14F3N5O2
Molecular Weight389.34 g/mol
Exact Mass389.11
IUPAC Name1-[4-(6-aminopyrimidin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESNc1cc(Oc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)ncn1
InChIInChI=1S/C18H14F3N5O2/c19-18(20,21)11-2-1-3-13(8-11)26-17(27)25-12-4-6-14(7-5-12)28-16-9-15(22)23-10-24-16/h1-10H,(H2,22,23,24)(H2,25,26,27)
InChIKeyAVKRLFMBOPHBOL-UHFFFAOYSA-N
XLogP4.51
TPSA102.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.34
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-aminopyrimidin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-(6-aminopyrimidin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 58659346) is 1-[4-(6-aminopyrimidin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-(6-aminopyrimidin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-(6-aminopyrimidin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea is Nc1cc(Oc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)ncn1.
What is the InChIKey of 1-[4-(6-aminopyrimidin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is AVKRLFMBOPHBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N5O2/c19-18(20,21)11-2-1-3-13(8-11)26-17(27)25-12-4-6-14(7-5-12)28-16-9-15(22)23-10-24-16/h1-10H,(H2,22,23,24)(H2,25,26,27).
What are the key properties of 1-[4-(6-aminopyrimidin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[4-(6-aminopyrimidin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 389.34 g/mol, XLogP of 4.51, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-aminopyrimidin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 58659346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).