1-[2-[(2R,3S)-3-hydroxy-2-methylazetidin-1-yl]pyrimidin-5-yl]-3-[2,2,2-trifluoro-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]urea

C20H19F4N5O3 — CID 166531994

IUPAC1-[2-[(2R,3S)-3-hydroxy-2-methylazetidin-1-yl]pyrimidin-5-yl]-3-[2,2,2-trifluoro-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]urea
SMILESCc1c(C(NC(=O)Nc2cnc(N3C[C@H](O)[C@H]3C)nc2)C(F)(F)F)oc2ccc(F)cc12
InChIInChI=1S/C20H19F4N5O3/c1-9-13-5-11(21)3-4-15(13)32-16(9)17(20(22,23)24)28-19(31)27-12-6-25-18(26-7-12)29-8-14(30)10(29)2/h3-7,10,14,17,30H,8H2,1-2H3,(H2,27,28,31)/t10-,14+,17?/m1/s1
InChIKeyCLGMUWMXBASJTL-KMCBKWGDSA-N
MW453.40 g/mol
LogP3.66
Rot. Bonds4

About 1-[2-[(2R,3S)-3-hydroxy-2-methylazetidin-1-yl]pyrimidin-5-yl]-3-[2,2,2-trifluoro-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]urea

1-[2-[(2R,3S)-3-hydroxy-2-methylazetidin-1-yl]pyrimidin-5-yl]-3-[2,2,2-trifluoro-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]urea (PubChem CID 166531994) has the molecular formula C20H19F4N5O3 and a molecular weight of 453.40 g/mol. Its IUPAC name is 1-[2-[(2R,3S)-3-hydroxy-2-methylazetidin-1-yl]pyrimidin-5-yl]-3-[2,2,2-trifluoro-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]urea.

Molecular Properties

Compound Name1-[2-[(2R,3S)-3-hydroxy-2-methylazetidin-1-yl]pyrimidin-5-yl]-3-[2,2,2-trifluoro-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]urea
PubChem CID166531994
Molecular FormulaC20H19F4N5O3
Molecular Weight453.40 g/mol
Exact Mass453.14
IUPAC Name1-[2-[(2R,3S)-3-hydroxy-2-methylazetidin-1-yl]pyrimidin-5-yl]-3-[2,2,2-trifluoro-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]urea
SMILESCc1c(C(NC(=O)Nc2cnc(N3C[C@H](O)[C@H]3C)nc2)C(F)(F)F)oc2ccc(F)cc12
InChIInChI=1S/C20H19F4N5O3/c1-9-13-5-11(21)3-4-15(13)32-16(9)17(20(22,23)24)28-19(31)27-12-6-25-18(26-7-12)29-8-14(30)10(29)2/h3-7,10,14,17,30H,8H2,1-2H3,(H2,27,28,31)/t10-,14+,17?/m1/s1
InChIKeyCLGMUWMXBASJTL-KMCBKWGDSA-N
XLogP3.66
TPSA103.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.40
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2R,3S)-3-hydroxy-2-methylazetidin-1-yl]pyrimidin-5-yl]-3-[2,2,2-trifluoro-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]urea?
The IUPAC name of 1-[2-[(2R,3S)-3-hydroxy-2-methylazetidin-1-yl]pyrimidin-5-yl]-3-[2,2,2-trifluoro-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]urea (CID 166531994) is 1-[2-[(2R,3S)-3-hydroxy-2-methylazetidin-1-yl]pyrimidin-5-yl]-3-[2,2,2-trifluoro-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]urea.
What is the SMILES notation for 1-[2-[(2R,3S)-3-hydroxy-2-methylazetidin-1-yl]pyrimidin-5-yl]-3-[2,2,2-trifluoro-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]urea?
The canonical SMILES for 1-[2-[(2R,3S)-3-hydroxy-2-methylazetidin-1-yl]pyrimidin-5-yl]-3-[2,2,2-trifluoro-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]urea is Cc1c(C(NC(=O)Nc2cnc(N3C[C@H](O)[C@H]3C)nc2)C(F)(F)F)oc2ccc(F)cc12.
What is the InChIKey of 1-[2-[(2R,3S)-3-hydroxy-2-methylazetidin-1-yl]pyrimidin-5-yl]-3-[2,2,2-trifluoro-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]urea?
The InChIKey is CLGMUWMXBASJTL-KMCBKWGDSA-N. The full InChI is InChI=1S/C20H19F4N5O3/c1-9-13-5-11(21)3-4-15(13)32-16(9)17(20(22,23)24)28-19(31)27-12-6-25-18(26-7-12)29-8-14(30)10(29)2/h3-7,10,14,17,30H,8H2,1-2H3,(H2,27,28,31)/t10-,14+,17?/m1/s1.
What are the key properties of 1-[2-[(2R,3S)-3-hydroxy-2-methylazetidin-1-yl]pyrimidin-5-yl]-3-[2,2,2-trifluoro-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]urea?
1-[2-[(2R,3S)-3-hydroxy-2-methylazetidin-1-yl]pyrimidin-5-yl]-3-[2,2,2-trifluoro-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]urea has a molecular weight of 453.40 g/mol, XLogP of 3.66, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2R,3S)-3-hydroxy-2-methylazetidin-1-yl]pyrimidin-5-yl]-3-[2,2,2-trifluoro-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]urea is sourced from PubChem (CID 166531994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).