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

C19H15F3N6O3 — CID 163908444

IUPAC3-methyl-5-[1-[[2-(methylamino)-6-oxo-1H-pyrimidin-5-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
SMILESCNc1ncc(Cn2cnc(C(F)(F)F)c(Oc3cc(C)cc(C#N)c3)c2=O)c(=O)[nH]1
InChIInChI=1S/C19H15F3N6O3/c1-10-3-11(6-23)5-13(4-10)31-14-15(19(20,21)22)26-9-28(17(14)30)8-12-7-25-18(24-2)27-16(12)29/h3-5,7,9H,8H2,1-2H3,(H2,24,25,27,29)
InChIKeyQQADNPHKUWZWKO-UHFFFAOYSA-N
MW432.36 g/mol
LogP2.41
Rot. Bonds5

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

3-methyl-5-[1-[[2-(methylamino)-6-oxo-1H-pyrimidin-5-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile (PubChem CID 163908444) has the molecular formula C19H15F3N6O3 and a molecular weight of 432.36 g/mol. Its IUPAC name is 3-methyl-5-[1-[[2-(methylamino)-6-oxo-1H-pyrimidin-5-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile.

Molecular Properties

Compound Name3-methyl-5-[1-[[2-(methylamino)-6-oxo-1H-pyrimidin-5-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
PubChem CID163908444
Molecular FormulaC19H15F3N6O3
Molecular Weight432.36 g/mol
Exact Mass432.12
IUPAC Name3-methyl-5-[1-[[2-(methylamino)-6-oxo-1H-pyrimidin-5-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
SMILESCNc1ncc(Cn2cnc(C(F)(F)F)c(Oc3cc(C)cc(C#N)c3)c2=O)c(=O)[nH]1
InChIInChI=1S/C19H15F3N6O3/c1-10-3-11(6-23)5-13(4-10)31-14-15(19(20,21)22)26-9-28(17(14)30)8-12-7-25-18(24-2)27-16(12)29/h3-5,7,9H,8H2,1-2H3,(H2,24,25,27,29)
InChIKeyQQADNPHKUWZWKO-UHFFFAOYSA-N
XLogP2.41
TPSA125.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.36
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-chloro-5-[6-oxo-1-[(6-oxo-2-propoxy-1H-pyrimidin-5-yl)methyl]-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 146260493
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-[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-[1-[[5-(4-fluorophenoxy)-6-oxo-1H-pyridazin-3-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxy-5-methylbenzonitrile
CID 130436030
3-[4-(1,1-difluoroethyl)-1-[[6-(1,1-difluoroethyl)-3-methoxypyridazin-4-yl]methyl]-6-oxopyrimidin-5-yl]oxy-5-methylbenzonitrile
CID 162618164
3-chloro-5-[1-[(3-methoxy-6-oxo-1H-pyridazin-4-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 86715255
3-chloro-5-[1-[(2,4-dimethoxypyrimidin-5-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 86715278
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-[1-[(2-tert-butyl-4-methoxypyrimidin-5-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxy-5-chlorobenzonitrile
CID 86715275
3-chloro-5-[6-oxo-1-[(6-oxo-3-phenyl-1H-pyridazin-5-yl)methyl]-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 73442900
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-[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-methyl-5-[1-[[2-(methylamino)-6-oxo-1H-pyrimidin-5-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile?
The IUPAC name of 3-methyl-5-[1-[[2-(methylamino)-6-oxo-1H-pyrimidin-5-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile (CID 163908444) is 3-methyl-5-[1-[[2-(methylamino)-6-oxo-1H-pyrimidin-5-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile.
What is the SMILES notation for 3-methyl-5-[1-[[2-(methylamino)-6-oxo-1H-pyrimidin-5-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile?
The canonical SMILES for 3-methyl-5-[1-[[2-(methylamino)-6-oxo-1H-pyrimidin-5-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile is CNc1ncc(Cn2cnc(C(F)(F)F)c(Oc3cc(C)cc(C#N)c3)c2=O)c(=O)[nH]1.
What is the InChIKey of 3-methyl-5-[1-[[2-(methylamino)-6-oxo-1H-pyrimidin-5-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile?
The InChIKey is QQADNPHKUWZWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N6O3/c1-10-3-11(6-23)5-13(4-10)31-14-15(19(20,21)22)26-9-28(17(14)30)8-12-7-25-18(24-2)27-16(12)29/h3-5,7,9H,8H2,1-2H3,(H2,24,25,27,29).
What are the key properties of 3-methyl-5-[1-[[2-(methylamino)-6-oxo-1H-pyrimidin-5-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile?
3-methyl-5-[1-[[2-(methylamino)-6-oxo-1H-pyrimidin-5-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile has a molecular weight of 432.36 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[1-[[2-(methylamino)-6-oxo-1H-pyrimidin-5-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile is sourced from PubChem (CID 163908444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).