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3-chloro-5-[6-oxo-1-[(6-oxo-2-propoxy-1H-pyrimidin-5-yl)methyl]-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile

C20H15ClF3N5O4 — CID 146260493

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-chloro-5-[6-oxo-1-[(6-oxo-2-propoxy-1H-pyrimidin-5-yl)methyl]-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
SMILESCCCOc1ncc(Cn2cnc(C(F)(F)F)c(Oc3cc(Cl)cc(C#N)c3)c2=O)c(=O)[nH]1
InChIInChI=1S/C20H15ClF3N5O4/c1-2-3-32-19-26-8-12(17(30)28-19)9-29-10-27-16(20(22,23)24)15(18(29)31)33-14-5-11(7-25)4-13(21)6-14/h4-6,8,10H,2-3,9H2,1H3,(H,26,28,30)
InChIKeyAXPRXXLFJUQQRU-UHFFFAOYSA-N
MW481.82 g/mol
LogP3.50
Rot. Bonds7

About 3-chloro-5-[6-oxo-1-[(6-oxo-2-propoxy-1H-pyrimidin-5-yl)methyl]-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile

3-chloro-5-[6-oxo-1-[(6-oxo-2-propoxy-1H-pyrimidin-5-yl)methyl]-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile (PubChem CID 146260493) has the molecular formula C20H15ClF3N5O4 and a molecular weight of 481.82 g/mol. Its IUPAC name is 3-chloro-5-[6-oxo-1-[(6-oxo-2-propoxy-1H-pyrimidin-5-yl)methyl]-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile.

Molecular Properties

Compound Name3-chloro-5-[6-oxo-1-[(6-oxo-2-propoxy-1H-pyrimidin-5-yl)methyl]-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
PubChem CID146260493
Molecular FormulaC20H15ClF3N5O4
Molecular Weight481.82 g/mol
Exact Mass481.08
IUPAC Name3-chloro-5-[6-oxo-1-[(6-oxo-2-propoxy-1H-pyrimidin-5-yl)methyl]-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
SMILESCCCOc1ncc(Cn2cnc(C(F)(F)F)c(Oc3cc(Cl)cc(C#N)c3)c2=O)c(=O)[nH]1
InChIInChI=1S/C20H15ClF3N5O4/c1-2-3-32-19-26-8-12(17(30)28-19)9-29-10-27-16(20(22,23)24)15(18(29)31)33-14-5-11(7-25)4-13(21)6-14/h4-6,8,10H,2-3,9H2,1H3,(H,26,28,30)
InChIKeyAXPRXXLFJUQQRU-UHFFFAOYSA-N
XLogP3.50
TPSA122.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.82
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[6-oxo-1-[(6-oxo-2-propoxy-1H-pyrimidin-5-yl)methyl]-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile?
The IUPAC name of 3-chloro-5-[6-oxo-1-[(6-oxo-2-propoxy-1H-pyrimidin-5-yl)methyl]-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile (CID 146260493) is 3-chloro-5-[6-oxo-1-[(6-oxo-2-propoxy-1H-pyrimidin-5-yl)methyl]-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile.
What is the SMILES notation for 3-chloro-5-[6-oxo-1-[(6-oxo-2-propoxy-1H-pyrimidin-5-yl)methyl]-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile?
The canonical SMILES for 3-chloro-5-[6-oxo-1-[(6-oxo-2-propoxy-1H-pyrimidin-5-yl)methyl]-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile is CCCOc1ncc(Cn2cnc(C(F)(F)F)c(Oc3cc(Cl)cc(C#N)c3)c2=O)c(=O)[nH]1.
What is the InChIKey of 3-chloro-5-[6-oxo-1-[(6-oxo-2-propoxy-1H-pyrimidin-5-yl)methyl]-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile?
The InChIKey is AXPRXXLFJUQQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF3N5O4/c1-2-3-32-19-26-8-12(17(30)28-19)9-29-10-27-16(20(22,23)24)15(18(29)31)33-14-5-11(7-25)4-13(21)6-14/h4-6,8,10H,2-3,9H2,1H3,(H,26,28,30).
What are the key properties of 3-chloro-5-[6-oxo-1-[(6-oxo-2-propoxy-1H-pyrimidin-5-yl)methyl]-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile?
3-chloro-5-[6-oxo-1-[(6-oxo-2-propoxy-1H-pyrimidin-5-yl)methyl]-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile has a molecular weight of 481.82 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[6-oxo-1-[(6-oxo-2-propoxy-1H-pyrimidin-5-yl)methyl]-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile is sourced from PubChem (CID 146260493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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