3-chloro-5-[1-[(2-cyclopropyl-1H-imidazol-5-yl)methyl]-4-(1,1-difluoroethyl)-6-oxopyrimidin-5-yl]oxybenzonitrile

C20H16ClF2N5O2 — CID 166979887

IUPAC3-chloro-5-[1-[(2-cyclopropyl-1H-imidazol-5-yl)methyl]-4-(1,1-difluoroethyl)-6-oxopyrimidin-5-yl]oxybenzonitrile
SMILESCC(F)(F)c1ncn(Cc2cnc(C3CC3)[nH]2)c(=O)c1Oc1cc(Cl)cc(C#N)c1
InChIInChI=1S/C20H16ClF2N5O2/c1-20(22,23)17-16(30-15-5-11(7-24)4-13(21)6-15)19(29)28(10-26-17)9-14-8-25-18(27-14)12-2-3-12/h4-6,8,10,12H,2-3,9H2,1H3,(H,25,27)
InChIKeyZNJODZWHEQSPFM-UHFFFAOYSA-N
MW431.83 g/mol
LogP4.32
Rot. Bonds6

About 3-chloro-5-[1-[(2-cyclopropyl-1H-imidazol-5-yl)methyl]-4-(1,1-difluoroethyl)-6-oxopyrimidin-5-yl]oxybenzonitrile

3-chloro-5-[1-[(2-cyclopropyl-1H-imidazol-5-yl)methyl]-4-(1,1-difluoroethyl)-6-oxopyrimidin-5-yl]oxybenzonitrile (PubChem CID 166979887) has the molecular formula C20H16ClF2N5O2 and a molecular weight of 431.83 g/mol. Its IUPAC name is 3-chloro-5-[1-[(2-cyclopropyl-1H-imidazol-5-yl)methyl]-4-(1,1-difluoroethyl)-6-oxopyrimidin-5-yl]oxybenzonitrile.

Molecular Properties

Compound Name3-chloro-5-[1-[(2-cyclopropyl-1H-imidazol-5-yl)methyl]-4-(1,1-difluoroethyl)-6-oxopyrimidin-5-yl]oxybenzonitrile
PubChem CID166979887
Molecular FormulaC20H16ClF2N5O2
Molecular Weight431.83 g/mol
Exact Mass431.10
IUPAC Name3-chloro-5-[1-[(2-cyclopropyl-1H-imidazol-5-yl)methyl]-4-(1,1-difluoroethyl)-6-oxopyrimidin-5-yl]oxybenzonitrile
SMILESCC(F)(F)c1ncn(Cc2cnc(C3CC3)[nH]2)c(=O)c1Oc1cc(Cl)cc(C#N)c1
InChIInChI=1S/C20H16ClF2N5O2/c1-20(22,23)17-16(30-15-5-11(7-24)4-13(21)6-15)19(29)28(10-26-17)9-14-8-25-18(27-14)12-2-3-12/h4-6,8,10,12H,2-3,9H2,1H3,(H,25,27)
InChIKeyZNJODZWHEQSPFM-UHFFFAOYSA-N
XLogP4.32
TPSA96.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.83
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-chloro-5-[4-(1,1-difluoroethyl)-1-[[3-(1,1-difluoroethyl)-6-hydroxy-1,6-dihydropyridazin-5-yl]methyl]-6-oxopyrimidin-5-yl]oxybenzonitrile
CID 146260494
3-chloro-5-[4-(1,1-difluoroethyl)-1-[[6-(difluoromethylidene)-3-oxopyridazin-4-yl]methyl]-6-oxopyrimidin-5-yl]oxybenzonitrile
CID 135121192
3-chloro-5-[1-[(5-methyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-3-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 90091953
3-chloro-5-[4-(1,1-difluoroethyl)-1-[[6-(3-iminoprop-1-en-2-yl)-2-oxo-1H-pyridin-3-yl]methyl]-6-oxopyrimidin-5-yl]oxybenzonitrile
CID 162619846
3-chloro-5-[6-oxo-1-[(6-oxo-2-propoxy-1H-pyrimidin-5-yl)methyl]-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 146260493
3-[4-(1,1-difluoroethyl)-1-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-oxopyrimidin-5-yl]oxy-5-methylbenzonitrile
CID 155328249
3-chloro-5-[1-[(3-methoxypyrazin-2-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 86715187
3-chloro-5-[1-[(2,4-dimethoxypyrimidin-5-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 86715278
3-chloro-5-[1-[[2-(4-fluorophenyl)-6-oxo-1H-pyrimidin-5-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 86578689
3-[1-[(2-tert-butyl-4-methoxypyrimidin-5-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxy-5-chlorobenzonitrile
CID 86715275
3-[1-[(2-amino-6-oxo-1H-pyrimidin-5-yl)methyl]-4-(1,1-difluoro-2-methylprop-2-enyl)-6-oxopyrimidin-5-yl]oxy-5-chlorobenzonitrile
CID 123849937
3-chloro-5-[1-[(5,6-dioxopyridazin-3-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 135121125

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[1-[(2-cyclopropyl-1H-imidazol-5-yl)methyl]-4-(1,1-difluoroethyl)-6-oxopyrimidin-5-yl]oxybenzonitrile?
The IUPAC name of 3-chloro-5-[1-[(2-cyclopropyl-1H-imidazol-5-yl)methyl]-4-(1,1-difluoroethyl)-6-oxopyrimidin-5-yl]oxybenzonitrile (CID 166979887) is 3-chloro-5-[1-[(2-cyclopropyl-1H-imidazol-5-yl)methyl]-4-(1,1-difluoroethyl)-6-oxopyrimidin-5-yl]oxybenzonitrile.
What is the SMILES notation for 3-chloro-5-[1-[(2-cyclopropyl-1H-imidazol-5-yl)methyl]-4-(1,1-difluoroethyl)-6-oxopyrimidin-5-yl]oxybenzonitrile?
The canonical SMILES for 3-chloro-5-[1-[(2-cyclopropyl-1H-imidazol-5-yl)methyl]-4-(1,1-difluoroethyl)-6-oxopyrimidin-5-yl]oxybenzonitrile is CC(F)(F)c1ncn(Cc2cnc(C3CC3)[nH]2)c(=O)c1Oc1cc(Cl)cc(C#N)c1.
What is the InChIKey of 3-chloro-5-[1-[(2-cyclopropyl-1H-imidazol-5-yl)methyl]-4-(1,1-difluoroethyl)-6-oxopyrimidin-5-yl]oxybenzonitrile?
The InChIKey is ZNJODZWHEQSPFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF2N5O2/c1-20(22,23)17-16(30-15-5-11(7-24)4-13(21)6-15)19(29)28(10-26-17)9-14-8-25-18(27-14)12-2-3-12/h4-6,8,10,12H,2-3,9H2,1H3,(H,25,27).
What are the key properties of 3-chloro-5-[1-[(2-cyclopropyl-1H-imidazol-5-yl)methyl]-4-(1,1-difluoroethyl)-6-oxopyrimidin-5-yl]oxybenzonitrile?
3-chloro-5-[1-[(2-cyclopropyl-1H-imidazol-5-yl)methyl]-4-(1,1-difluoroethyl)-6-oxopyrimidin-5-yl]oxybenzonitrile has a molecular weight of 431.83 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[1-[(2-cyclopropyl-1H-imidazol-5-yl)methyl]-4-(1,1-difluoroethyl)-6-oxopyrimidin-5-yl]oxybenzonitrile is sourced from PubChem (CID 166979887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).