1-(2-chloropyrimidin-5-yl)-3-[(1R)-2,2,2-trifluoro-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]urea

C16H11ClF4N4O2 — CID 166532211

IUPAC1-(2-chloropyrimidin-5-yl)-3-[(1R)-2,2,2-trifluoro-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]urea
SMILESCc1c([C@@H](NC(=O)Nc2cnc(Cl)nc2)C(F)(F)F)oc2ccc(F)cc12
InChIInChI=1S/C16H11ClF4N4O2/c1-7-10-4-8(18)2-3-11(10)27-12(7)13(16(19,20)21)25-15(26)24-9-5-22-14(17)23-6-9/h2-6,13H,1H3,(H2,24,25,26)/t13-/m1/s1
InChIKeyPMNKPQYMLDTDIB-CYBMUJFWSA-N
MW402.74 g/mol
LogP4.75
Rot. Bonds3

About 1-(2-chloropyrimidin-5-yl)-3-[(1R)-2,2,2-trifluoro-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]urea

1-(2-chloropyrimidin-5-yl)-3-[(1R)-2,2,2-trifluoro-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]urea (PubChem CID 166532211) has the molecular formula C16H11ClF4N4O2 and a molecular weight of 402.74 g/mol. Its IUPAC name is 1-(2-chloropyrimidin-5-yl)-3-[(1R)-2,2,2-trifluoro-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]urea.

Molecular Properties

Compound Name1-(2-chloropyrimidin-5-yl)-3-[(1R)-2,2,2-trifluoro-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]urea
PubChem CID166532211
Molecular FormulaC16H11ClF4N4O2
Molecular Weight402.74 g/mol
Exact Mass402.05
IUPAC Name1-(2-chloropyrimidin-5-yl)-3-[(1R)-2,2,2-trifluoro-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]urea
SMILESCc1c([C@@H](NC(=O)Nc2cnc(Cl)nc2)C(F)(F)F)oc2ccc(F)cc12
InChIInChI=1S/C16H11ClF4N4O2/c1-7-10-4-8(18)2-3-11(10)27-12(7)13(16(19,20)21)25-15(26)24-9-5-22-14(17)23-6-9/h2-6,13H,1H3,(H2,24,25,26)/t13-/m1/s1
InChIKeyPMNKPQYMLDTDIB-CYBMUJFWSA-N
XLogP4.75
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.74
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

CID 166532451
CID 166532451
CID 11551775
CID 11551775
CID 23657990
CID 23657990
CID 24891660
CID 24891660
CID 46886504
CID 46886504
CID 52917633
CID 52917633
CID 67035798
CID 67035798
CID 156500209
CID 156500209
CID 134154440
CID 134154440
CID 168280105
CID 168280105
CID 168281196
CID 168281196
CID 24790531
CID 24790531

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloropyrimidin-5-yl)-3-[(1R)-2,2,2-trifluoro-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]urea?
The IUPAC name of 1-(2-chloropyrimidin-5-yl)-3-[(1R)-2,2,2-trifluoro-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]urea (CID 166532211) is 1-(2-chloropyrimidin-5-yl)-3-[(1R)-2,2,2-trifluoro-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]urea.
What is the SMILES notation for 1-(2-chloropyrimidin-5-yl)-3-[(1R)-2,2,2-trifluoro-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]urea?
The canonical SMILES for 1-(2-chloropyrimidin-5-yl)-3-[(1R)-2,2,2-trifluoro-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]urea is Cc1c([C@@H](NC(=O)Nc2cnc(Cl)nc2)C(F)(F)F)oc2ccc(F)cc12.
What is the InChIKey of 1-(2-chloropyrimidin-5-yl)-3-[(1R)-2,2,2-trifluoro-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]urea?
The InChIKey is PMNKPQYMLDTDIB-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H11ClF4N4O2/c1-7-10-4-8(18)2-3-11(10)27-12(7)13(16(19,20)21)25-15(26)24-9-5-22-14(17)23-6-9/h2-6,13H,1H3,(H2,24,25,26)/t13-/m1/s1.
What are the key properties of 1-(2-chloropyrimidin-5-yl)-3-[(1R)-2,2,2-trifluoro-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]urea?
1-(2-chloropyrimidin-5-yl)-3-[(1R)-2,2,2-trifluoro-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]urea has a molecular weight of 402.74 g/mol, XLogP of 4.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloropyrimidin-5-yl)-3-[(1R)-2,2,2-trifluoro-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]urea is sourced from PubChem (CID 166532211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).