(4R,5R)-2-amino-5-hydroxy-1-methyl-4-[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]-4,5-dihydropyrimidin-6-one

C16H14F3N3O2S — CID 162584981

IUPAC(4R,5R)-2-amino-5-hydroxy-1-methyl-4-[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]-4,5-dihydropyrimidin-6-one
SMILESCN1C(=O)[C@H](O)[C@H](c2ccc(-c3cccc(C(F)(F)F)c3)s2)N=C1N
InChIInChI=1S/C16H14F3N3O2S/c1-22-14(24)13(23)12(21-15(22)20)11-6-5-10(25-11)8-3-2-4-9(7-8)16(17,18)19/h2-7,12-13,23H,1H3,(H2,20,21)/t12-,13+/m0/s1
InChIKeyDOBCPCXXCLZTAL-QWHCGFSZSA-N
MW369.37 g/mol
LogP2.62
Rot. Bonds2

About (4R,5R)-2-amino-5-hydroxy-1-methyl-4-[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]-4,5-dihydropyrimidin-6-one

(4R,5R)-2-amino-5-hydroxy-1-methyl-4-[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]-4,5-dihydropyrimidin-6-one (PubChem CID 162584981) has the molecular formula C16H14F3N3O2S and a molecular weight of 369.37 g/mol. Its IUPAC name is (4R,5R)-2-amino-5-hydroxy-1-methyl-4-[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]-4,5-dihydropyrimidin-6-one.

Molecular Properties

Compound Name(4R,5R)-2-amino-5-hydroxy-1-methyl-4-[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]-4,5-dihydropyrimidin-6-one
PubChem CID162584981
Molecular FormulaC16H14F3N3O2S
Molecular Weight369.37 g/mol
Exact Mass369.08
IUPAC Name(4R,5R)-2-amino-5-hydroxy-1-methyl-4-[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]-4,5-dihydropyrimidin-6-one
SMILESCN1C(=O)[C@H](O)[C@H](c2ccc(-c3cccc(C(F)(F)F)c3)s2)N=C1N
InChIInChI=1S/C16H14F3N3O2S/c1-22-14(24)13(23)12(21-15(22)20)11-6-5-10(25-11)8-3-2-4-9(7-8)16(17,18)19/h2-7,12-13,23H,1H3,(H2,20,21)/t12-,13+/m0/s1
InChIKeyDOBCPCXXCLZTAL-QWHCGFSZSA-N
XLogP2.62
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.37
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-2-amino-5-hydroxy-1-methyl-4-[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]-4,5-dihydropyrimidin-6-one?
The IUPAC name of (4R,5R)-2-amino-5-hydroxy-1-methyl-4-[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]-4,5-dihydropyrimidin-6-one (CID 162584981) is (4R,5R)-2-amino-5-hydroxy-1-methyl-4-[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]-4,5-dihydropyrimidin-6-one.
What is the SMILES notation for (4R,5R)-2-amino-5-hydroxy-1-methyl-4-[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]-4,5-dihydropyrimidin-6-one?
The canonical SMILES for (4R,5R)-2-amino-5-hydroxy-1-methyl-4-[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]-4,5-dihydropyrimidin-6-one is CN1C(=O)[C@H](O)[C@H](c2ccc(-c3cccc(C(F)(F)F)c3)s2)N=C1N.
What is the InChIKey of (4R,5R)-2-amino-5-hydroxy-1-methyl-4-[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]-4,5-dihydropyrimidin-6-one?
The InChIKey is DOBCPCXXCLZTAL-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H14F3N3O2S/c1-22-14(24)13(23)12(21-15(22)20)11-6-5-10(25-11)8-3-2-4-9(7-8)16(17,18)19/h2-7,12-13,23H,1H3,(H2,20,21)/t12-,13+/m0/s1.
What are the key properties of (4R,5R)-2-amino-5-hydroxy-1-methyl-4-[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]-4,5-dihydropyrimidin-6-one?
(4R,5R)-2-amino-5-hydroxy-1-methyl-4-[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]-4,5-dihydropyrimidin-6-one has a molecular weight of 369.37 g/mol, XLogP of 2.62, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-2-amino-5-hydroxy-1-methyl-4-[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]-4,5-dihydropyrimidin-6-one is sourced from PubChem (CID 162584981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).