deuteriomethane;3-(2,4-dioxo-5-propan-2-yl-1H-pyrimidine-6-carbonyl)-5-methylbenzonitrile;3-[2,6-dioxo-5-propan-2-yl-3-[(2,3,6-trifluoro-4-pyridinyl)methyl]pyrimidine-4-carbonyl]-5-methylbenzonitrile;(2,3,6-trifluoro-4-pyridinyl)methyl methanesulfonate

C46H42F6N8O9S — CID 158900797

IUPACdeuteriomethane;3-(2,4-dioxo-5-propan-2-yl-1H-pyrimidine-6-carbonyl)-5-methylbenzonitrile;3-[2,6-dioxo-5-propan-2-yl-3-[(2,3,6-trifluoro-4-pyridinyl)methyl]pyrimidine-4-carbonyl]-5-methylbenzonitrile;(2,3,6-trifluoro-4-pyridinyl)methyl methanesulfonate
SMILESCS(=O)(=O)OCc1cc(F)nc(F)c1F.Cc1cc(C#N)cc(C(=O)c2[nH]c(=O)[nH]c(=O)c2C(C)C)c1.Cc1cc(C#N)cc(C(=O)c2c(C(C)C)c(=O)[nH]c(=O)n2Cc2cc(F)nc(F)c2F)c1.[2H]C
InChIInChI=1S/C22H17F3N4O3.C16H15N3O3.C7H6F3NO3S.CH4/c1-10(2)16-18(19(30)13-5-11(3)4-12(6-13)8-26)29(22(32)28-21(16)31)9-14-7-15(23)27-20(25)17(14)24;1-8(2)12-13(18-16(22)19-15(12)21)14(20)11-5-9(3)4-10(6-11)7-17;1-15(12,13)14-3-4-2-5(8)11-7(10)6(4)9;/h4-7,10H,9H2,1-3H3,(H,28,31,32);4-6,8H,1-3H3,(H2,18,19,21,22);2H,3H2,1H3;1H4/i;;;1D
InChIKeyJFKLURKOLHGBQE-PBJKEDEQSA-N
MW997.95 g/mol
LogP6.14
Rot. Bonds11

About deuteriomethane;3-(2,4-dioxo-5-propan-2-yl-1H-pyrimidine-6-carbonyl)-5-methylbenzonitrile;3-[2,6-dioxo-5-propan-2-yl-3-[(2,3,6-trifluoro-4-pyridinyl)methyl]pyrimidine-4-carbonyl]-5-methylbenzonitrile;(2,3,6-trifluoro-4-pyridinyl)methyl methanesulfonate

deuteriomethane;3-(2,4-dioxo-5-propan-2-yl-1H-pyrimidine-6-carbonyl)-5-methylbenzonitrile;3-[2,6-dioxo-5-propan-2-yl-3-[(2,3,6-trifluoro-4-pyridinyl)methyl]pyrimidine-4-carbonyl]-5-methylbenzonitrile;(2,3,6-trifluoro-4-pyridinyl)methyl methanesulfonate (PubChem CID 158900797) has the molecular formula C46H42F6N8O9S and a molecular weight of 997.95 g/mol. Its IUPAC name is deuteriomethane;3-(2,4-dioxo-5-propan-2-yl-1H-pyrimidine-6-carbonyl)-5-methylbenzonitrile;3-[2,6-dioxo-5-propan-2-yl-3-[(2,3,6-trifluoro-4-pyridinyl)methyl]pyrimidine-4-carbonyl]-5-methylbenzonitrile;(2,3,6-trifluoro-4-pyridinyl)methyl methanesulfonate.

Molecular Properties

Compound Namedeuteriomethane;3-(2,4-dioxo-5-propan-2-yl-1H-pyrimidine-6-carbonyl)-5-methylbenzonitrile;3-[2,6-dioxo-5-propan-2-yl-3-[(2,3,6-trifluoro-4-pyridinyl)methyl]pyrimidine-4-carbonyl]-5-methylbenzonitrile;(2,3,6-trifluoro-4-pyridinyl)methyl methanesulfonate
PubChem CID158900797
Molecular FormulaC46H42F6N8O9S
Molecular Weight997.95 g/mol
Exact Mass997.28
IUPAC Namedeuteriomethane;3-(2,4-dioxo-5-propan-2-yl-1H-pyrimidine-6-carbonyl)-5-methylbenzonitrile;3-[2,6-dioxo-5-propan-2-yl-3-[(2,3,6-trifluoro-4-pyridinyl)methyl]pyrimidine-4-carbonyl]-5-methylbenzonitrile;(2,3,6-trifluoro-4-pyridinyl)methyl methanesulfonate
SMILESCS(=O)(=O)OCc1cc(F)nc(F)c1F.Cc1cc(C#N)cc(C(=O)c2[nH]c(=O)[nH]c(=O)c2C(C)C)c1.Cc1cc(C#N)cc(C(=O)c2c(C(C)C)c(=O)[nH]c(=O)n2Cc2cc(F)nc(F)c2F)c1.[2H]C
InChIInChI=1S/C22H17F3N4O3.C16H15N3O3.C7H6F3NO3S.CH4/c1-10(2)16-18(19(30)13-5-11(3)4-12(6-13)8-26)29(22(32)28-21(16)31)9-14-7-15(23)27-20(25)17(14)24;1-8(2)12-13(18-16(22)19-15(12)21)14(20)11-5-9(3)4-10(6-11)7-17;1-15(12,13)14-3-4-2-5(8)11-7(10)6(4)9;/h4-7,10H,9H2,1-3H3,(H,28,31,32);4-6,8H,1-3H3,(H2,18,19,21,22);2H,3H2,1H3;1H4/i;;;1D
InChIKeyJFKLURKOLHGBQE-PBJKEDEQSA-N
XLogP6.14
TPSA271.45 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500997.95
LogP ≤ 56.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze deuteriomethane;3-(2,4-dioxo-5-propan-2-yl-1H-pyrimidine-6-carbonyl)-5-methylbenzonitrile;3-[2,6-dioxo-5-propan-2-yl-3-[(2,3,6-trifluoro-4-pyridinyl)methyl]pyrimidine-4-carbonyl]-5-methylbenzonitrile;(2,3,6-trifluoro-4-pyridinyl)methyl methanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of deuteriomethane;3-(2,4-dioxo-5-propan-2-yl-1H-pyrimidine-6-carbonyl)-5-methylbenzonitrile;3-[2,6-dioxo-5-propan-2-yl-3-[(2,3,6-trifluoro-4-pyridinyl)methyl]pyrimidine-4-carbonyl]-5-methylbenzonitrile;(2,3,6-trifluoro-4-pyridinyl)methyl methanesulfonate?
The IUPAC name of deuteriomethane;3-(2,4-dioxo-5-propan-2-yl-1H-pyrimidine-6-carbonyl)-5-methylbenzonitrile;3-[2,6-dioxo-5-propan-2-yl-3-[(2,3,6-trifluoro-4-pyridinyl)methyl]pyrimidine-4-carbonyl]-5-methylbenzonitrile;(2,3,6-trifluoro-4-pyridinyl)methyl methanesulfonate (CID 158900797) is deuteriomethane;3-(2,4-dioxo-5-propan-2-yl-1H-pyrimidine-6-carbonyl)-5-methylbenzonitrile;3-[2,6-dioxo-5-propan-2-yl-3-[(2,3,6-trifluoro-4-pyridinyl)methyl]pyrimidine-4-carbonyl]-5-methylbenzonitrile;(2,3,6-trifluoro-4-pyridinyl)methyl methanesulfonate.
What is the SMILES notation for deuteriomethane;3-(2,4-dioxo-5-propan-2-yl-1H-pyrimidine-6-carbonyl)-5-methylbenzonitrile;3-[2,6-dioxo-5-propan-2-yl-3-[(2,3,6-trifluoro-4-pyridinyl)methyl]pyrimidine-4-carbonyl]-5-methylbenzonitrile;(2,3,6-trifluoro-4-pyridinyl)methyl methanesulfonate?
The canonical SMILES for deuteriomethane;3-(2,4-dioxo-5-propan-2-yl-1H-pyrimidine-6-carbonyl)-5-methylbenzonitrile;3-[2,6-dioxo-5-propan-2-yl-3-[(2,3,6-trifluoro-4-pyridinyl)methyl]pyrimidine-4-carbonyl]-5-methylbenzonitrile;(2,3,6-trifluoro-4-pyridinyl)methyl methanesulfonate is CS(=O)(=O)OCc1cc(F)nc(F)c1F.Cc1cc(C#N)cc(C(=O)c2[nH]c(=O)[nH]c(=O)c2C(C)C)c1.Cc1cc(C#N)cc(C(=O)c2c(C(C)C)c(=O)[nH]c(=O)n2Cc2cc(F)nc(F)c2F)c1.[2H]C.
What is the InChIKey of deuteriomethane;3-(2,4-dioxo-5-propan-2-yl-1H-pyrimidine-6-carbonyl)-5-methylbenzonitrile;3-[2,6-dioxo-5-propan-2-yl-3-[(2,3,6-trifluoro-4-pyridinyl)methyl]pyrimidine-4-carbonyl]-5-methylbenzonitrile;(2,3,6-trifluoro-4-pyridinyl)methyl methanesulfonate?
The InChIKey is JFKLURKOLHGBQE-PBJKEDEQSA-N. The full InChI is InChI=1S/C22H17F3N4O3.C16H15N3O3.C7H6F3NO3S.CH4/c1-10(2)16-18(19(30)13-5-11(3)4-12(6-13)8-26)29(22(32)28-21(16)31)9-14-7-15(23)27-20(25)17(14)24;1-8(2)12-13(18-16(22)19-15(12)21)14(20)11-5-9(3)4-10(6-11)7-17;1-15(12,13)14-3-4-2-5(8)11-7(10)6(4)9;/h4-7,10H,9H2,1-3H3,(H,28,31,32);4-6,8H,1-3H3,(H2,18,19,21,22);2H,3H2,1H3;1H4/i;;;1D.
What are the key properties of deuteriomethane;3-(2,4-dioxo-5-propan-2-yl-1H-pyrimidine-6-carbonyl)-5-methylbenzonitrile;3-[2,6-dioxo-5-propan-2-yl-3-[(2,3,6-trifluoro-4-pyridinyl)methyl]pyrimidine-4-carbonyl]-5-methylbenzonitrile;(2,3,6-trifluoro-4-pyridinyl)methyl methanesulfonate?
deuteriomethane;3-(2,4-dioxo-5-propan-2-yl-1H-pyrimidine-6-carbonyl)-5-methylbenzonitrile;3-[2,6-dioxo-5-propan-2-yl-3-[(2,3,6-trifluoro-4-pyridinyl)methyl]pyrimidine-4-carbonyl]-5-methylbenzonitrile;(2,3,6-trifluoro-4-pyridinyl)methyl methanesulfonate has a molecular weight of 997.95 g/mol, XLogP of 6.14, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for deuteriomethane;3-(2,4-dioxo-5-propan-2-yl-1H-pyrimidine-6-carbonyl)-5-methylbenzonitrile;3-[2,6-dioxo-5-propan-2-yl-3-[(2,3,6-trifluoro-4-pyridinyl)methyl]pyrimidine-4-carbonyl]-5-methylbenzonitrile;(2,3,6-trifluoro-4-pyridinyl)methyl methanesulfonate is sourced from PubChem (CID 158900797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).