4-[6-[chloro(difluoro)methyl]-2,4-dioxo-1H-pyrimidin-3-yl]-2,5-difluorobenzonitrile;4-[6-[chloro(difluoro)methyl]-2,4-dioxo-1H-pyrimidin-3-yl]-5-fluoro-2-(5-methoxynaphthalen-1-yl)oxybenzonitrile;methane;5-methoxynaphthalen-1-ol

C47H31Cl2F7N6O8 — CID 157162353

About 4-[6-[chloro(difluoro)methyl]-2,4-dioxo-1H-pyrimidin-3-yl]-2,5-difluorobenzonitrile;4-[6-[chloro(difluoro)methyl]-2,4-dioxo-1H-pyrimidin-3-yl]-5-fluoro-2-(5-methoxynaphthalen-1-yl)oxybenzonitrile;methane;5-methoxynaphthalen-1-ol

4-[6-[chloro(difluoro)methyl]-2,4-dioxo-1H-pyrimidin-3-yl]-2,5-difluorobenzonitrile;4-[6-[chloro(difluoro)methyl]-2,4-dioxo-1H-pyrimidin-3-yl]-5-fluoro-2-(5-methoxynaphthalen-1-yl)oxybenzonitrile;methane;5-methoxynaphthalen-1-ol (PubChem CID 157162353) has the molecular formula C47H31Cl2F7N6O8 and a molecular weight of 1011.69 g/mol. Its IUPAC name is 4-[6-[chloro(difluoro)methyl]-2,4-dioxo-1H-pyrimidin-3-yl]-2,5-difluorobenzonitrile;4-[6-[chloro(difluoro)methyl]-2,4-dioxo-1H-pyrimidin-3-yl]-5-fluoro-2-(5-methoxynaphthalen-1-yl)oxybenzonitrile;methane;5-methoxynaphthalen-1-ol.

Molecular Properties

• Compound Name: 4-[6-[chloro(difluoro)methyl]-2,4-dioxo-1H-pyrimidin-3-yl]-2,5-difluorobenzonitrile;4-[6-[chloro(difluoro)methyl]-2,4-dioxo-1H-pyrimidin-3-yl]-5-fluoro-2-(5-methoxynaphthalen-1-yl)oxybenzonitrile;methane;5-methoxynaphthalen-1-ol
• PubChem CID: 157162353
• Molecular Formula: C47H31Cl2F7N6O8
• Molecular Weight: 1011.69 g/mol
• Exact Mass: 1010.15
• IUPAC Name: 4-[6-[chloro(difluoro)methyl]-2,4-dioxo-1H-pyrimidin-3-yl]-2,5-difluorobenzonitrile;4-[6-[chloro(difluoro)methyl]-2,4-dioxo-1H-pyrimidin-3-yl]-5-fluoro-2-(5-methoxynaphthalen-1-yl)oxybenzonitrile;methane;5-methoxynaphthalen-1-ol
• SMILES: C.COc1cccc2c(O)cccc12.COc1cccc2c(Oc3cc(-n4c(=O)cc(C(F)(F)Cl)[nH]c4=O)c(F)cc3C#N)cccc12.N#Cc1cc(F)c(-n2c(=O)cc(C(F)(F)Cl)[nH]c2=O)cc1F
• InChI: InChI=1S/C23H13ClF3N3O4.C12H4ClF4N3O2.C11H10O2.CH4/c1-33-17-6-2-5-14-13(17)4-3-7-18(14)34-19-9-16(15(25)8-12(19)11-28)30-21(31)10-20(23(24,26)27)29-22(30)32;13-12(16,17)9-3-10(21)20(11(22)19-9)8-2-6(14)5(4-18)1-7(8)15;1-13-11-7-3-4-8-9(11)5-2-6-10(8)12;/h2-10H,1H3,(H,29,32);1-3H,(H,19,22);2-7,12H,1H3;1H4
• InChIKey: AMNGJDFXJMHMBN-UHFFFAOYSA-N
• XLogP: 9.93
• TPSA: 205.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1011.69
LogP ≤ 5	9.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[6-[chloro(difluoro)methyl]-2,4-dioxo-1H-pyrimidin-3-yl]-2,5-difluorobenzonitrile;4-[6-[chloro(difluoro)methyl]-2,4-dioxo-1H-pyrimidin-3-yl]-5-fluoro-2-(5-methoxynaphthalen-1-yl)oxybenzonitrile;methane;5-methoxynaphthalen-1-ol?

The IUPAC name of 4-[6-[chloro(difluoro)methyl]-2,4-dioxo-1H-pyrimidin-3-yl]-2,5-difluorobenzonitrile;4-[6-[chloro(difluoro)methyl]-2,4-dioxo-1H-pyrimidin-3-yl]-5-fluoro-2-(5-methoxynaphthalen-1-yl)oxybenzonitrile;methane;5-methoxynaphthalen-1-ol (CID 157162353) is 4-[6-[chloro(difluoro)methyl]-2,4-dioxo-1H-pyrimidin-3-yl]-2,5-difluorobenzonitrile;4-[6-[chloro(difluoro)methyl]-2,4-dioxo-1H-pyrimidin-3-yl]-5-fluoro-2-(5-methoxynaphthalen-1-yl)oxybenzonitrile;methane;5-methoxynaphthalen-1-ol.

What is the SMILES notation for 4-[6-[chloro(difluoro)methyl]-2,4-dioxo-1H-pyrimidin-3-yl]-2,5-difluorobenzonitrile;4-[6-[chloro(difluoro)methyl]-2,4-dioxo-1H-pyrimidin-3-yl]-5-fluoro-2-(5-methoxynaphthalen-1-yl)oxybenzonitrile;methane;5-methoxynaphthalen-1-ol?

The canonical SMILES for 4-[6-[chloro(difluoro)methyl]-2,4-dioxo-1H-pyrimidin-3-yl]-2,5-difluorobenzonitrile;4-[6-[chloro(difluoro)methyl]-2,4-dioxo-1H-pyrimidin-3-yl]-5-fluoro-2-(5-methoxynaphthalen-1-yl)oxybenzonitrile;methane;5-methoxynaphthalen-1-ol is C.COc1cccc2c(O)cccc12.COc1cccc2c(Oc3cc(-n4c(=O)cc(C(F)(F)Cl)[nH]c4=O)c(F)cc3C#N)cccc12.N#Cc1cc(F)c(-n2c(=O)cc(C(F)(F)Cl)[nH]c2=O)cc1F.

What is the InChIKey of 4-[6-[chloro(difluoro)methyl]-2,4-dioxo-1H-pyrimidin-3-yl]-2,5-difluorobenzonitrile;4-[6-[chloro(difluoro)methyl]-2,4-dioxo-1H-pyrimidin-3-yl]-5-fluoro-2-(5-methoxynaphthalen-1-yl)oxybenzonitrile;methane;5-methoxynaphthalen-1-ol?

The InChIKey is AMNGJDFXJMHMBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13ClF3N3O4.C12H4ClF4N3O2.C11H10O2.CH4/c1-33-17-6-2-5-14-13(17)4-3-7-18(14)34-19-9-16(15(25)8-12(19)11-28)30-21(31)10-20(23(24,26)27)29-22(30)32;13-12(16,17)9-3-10(21)20(11(22)19-9)8-2-6(14)5(4-18)1-7(8)15;1-13-11-7-3-4-8-9(11)5-2-6-10(8)12;/h2-10H,1H3,(H,29,32);1-3H,(H,19,22);2-7,12H,1H3;1H4.

What are the key properties of 4-[6-[chloro(difluoro)methyl]-2,4-dioxo-1H-pyrimidin-3-yl]-2,5-difluorobenzonitrile;4-[6-[chloro(difluoro)methyl]-2,4-dioxo-1H-pyrimidin-3-yl]-5-fluoro-2-(5-methoxynaphthalen-1-yl)oxybenzonitrile;methane;5-methoxynaphthalen-1-ol?

4-[6-[chloro(difluoro)methyl]-2,4-dioxo-1H-pyrimidin-3-yl]-2,5-difluorobenzonitrile;4-[6-[chloro(difluoro)methyl]-2,4-dioxo-1H-pyrimidin-3-yl]-5-fluoro-2-(5-methoxynaphthalen-1-yl)oxybenzonitrile;methane;5-methoxynaphthalen-1-ol has a molecular weight of 1011.69 g/mol, XLogP of 9.93, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[chloro(difluoro)methyl]-2,4-dioxo-1H-pyrimidin-3-yl]-2,5-difluorobenzonitrile;4-[6-[chloro(difluoro)methyl]-2,4-dioxo-1H-pyrimidin-3-yl]-5-fluoro-2-(5-methoxynaphthalen-1-yl)oxybenzonitrile;methane;5-methoxynaphthalen-1-ol is sourced from PubChem (CID 157162353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).