deuterium monohydride;7-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-4,4-dimethyl-2-(4-methylphenyl)pyrimido[4,5-d][1,3]oxazine;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-7-methylidene-6,6-bis(trifluoromethyl)-8H-pyrimido[5,4-b][1,4]oxazine;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-7-methyl-3H-pyrano[2,3-d]pyrimidine-4,5-dione

C71H56F9N17O8 — CID 158217585

About deuterium monohydride;7-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-4,4-dimethyl-2-(4-methylphenyl)pyrimido[4,5-d][1,3]oxazine;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-7-methylidene-6,6-bis(trifluoromethyl)-8H-pyrimido[5,4-b][1,4]oxazine;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-7-methyl-3H-pyrano[2,3-d]pyrimidine-4,5-dione

deuterium monohydride;7-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-4,4-dimethyl-2-(4-methylphenyl)pyrimido[4,5-d][1,3]oxazine;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-7-methylidene-6,6-bis(trifluoromethyl)-8H-pyrimido[5,4-b][1,4]oxazine;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-7-methyl-3H-pyrano[2,3-d]pyrimidine-4,5-dione (PubChem CID 158217585) has the molecular formula C71H56F9N17O8 and a molecular weight of 1449.34 g/mol. Its IUPAC name is deuterium monohydride;7-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-4,4-dimethyl-2-(4-methylphenyl)pyrimido[4,5-d][1,3]oxazine;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-7-methylidene-6,6-bis(trifluoromethyl)-8H-pyrimido[5,4-b][1,4]oxazine;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-7-methyl-3H-pyrano[2,3-d]pyrimidine-4,5-dione.

Molecular Properties

• Compound Name: deuterium monohydride;7-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-4,4-dimethyl-2-(4-methylphenyl)pyrimido[4,5-d][1,3]oxazine;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-7-methylidene-6,6-bis(trifluoromethyl)-8H-pyrimido[5,4-b][1,4]oxazine;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-7-methyl-3H-pyrano[2,3-d]pyrimidine-4,5-dione
• PubChem CID: 158217585
• Molecular Formula: C71H56F9N17O8
• Molecular Weight: 1449.34 g/mol
• Exact Mass: 1448.45
• IUPAC Name: deuterium monohydride;7-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-4,4-dimethyl-2-(4-methylphenyl)pyrimido[4,5-d][1,3]oxazine;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-7-methylidene-6,6-bis(trifluoromethyl)-8H-pyrimido[5,4-b][1,4]oxazine;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-7-methyl-3H-pyrano[2,3-d]pyrimidine-4,5-dione
• SMILES: C=C1Nc2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc2OC1(C(F)(F)F)C(F)(F)F.Cc1cc(=O)c2c(=O)[nH]c(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)nc2o1.Cc1ccc(C2=Nc3nc(-c4cc(-c5ccon5)n(Cc5ccccc5F)n4)ncc3C(C)(C)O2)cc1.[H][2H].[H][2H].[H][2H]
• InChI: InChI=1S/C28H23FN6O2.C22H13F7N6O2.C21H14FN5O4.3H2/c1-17-8-10-18(11-9-17)27-32-25-20(28(2,3)37-27)15-30-26(31-25)23-14-24(22-12-13-36-34-22)35(33-23)16-19-6-4-5-7-21(19)29;1-11-20(21(24,25)26,22(27,28)29)37-17-9-30-18(32-19(17)31-11)15-8-16(14-6-7-36-34-14)35(33-15)10-12-4-2-3-5-13(12)23;1-11-8-17(28)18-20(29)23-19(24-21(18)31-11)15-9-16(14-6-7-30-26-14)27(25-15)10-12-4-2-3-5-13(12)22;;;/h4-15H,16H2,1-3H3;2-9H,1,10H2,(H,30,31,32);2-9H,10H2,1H3,(H,23,24,29);3*1H/i;;;3*1+1
• InChIKey: GCVSESIZEIHALN-GNQDDQHOSA-N
• XLogP: 14.83
• TPSA: 301.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 24
• Rotatable Bonds: 13
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1449.34
LogP ≤ 5	14.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of deuterium monohydride;7-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-4,4-dimethyl-2-(4-methylphenyl)pyrimido[4,5-d][1,3]oxazine;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-7-methylidene-6,6-bis(trifluoromethyl)-8H-pyrimido[5,4-b][1,4]oxazine;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-7-methyl-3H-pyrano[2,3-d]pyrimidine-4,5-dione?

The IUPAC name of deuterium monohydride;7-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-4,4-dimethyl-2-(4-methylphenyl)pyrimido[4,5-d][1,3]oxazine;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-7-methylidene-6,6-bis(trifluoromethyl)-8H-pyrimido[5,4-b][1,4]oxazine;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-7-methyl-3H-pyrano[2,3-d]pyrimidine-4,5-dione (CID 158217585) is deuterium monohydride;7-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-4,4-dimethyl-2-(4-methylphenyl)pyrimido[4,5-d][1,3]oxazine;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-7-methylidene-6,6-bis(trifluoromethyl)-8H-pyrimido[5,4-b][1,4]oxazine;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-7-methyl-3H-pyrano[2,3-d]pyrimidine-4,5-dione.

What is the SMILES notation for deuterium monohydride;7-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-4,4-dimethyl-2-(4-methylphenyl)pyrimido[4,5-d][1,3]oxazine;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-7-methylidene-6,6-bis(trifluoromethyl)-8H-pyrimido[5,4-b][1,4]oxazine;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-7-methyl-3H-pyrano[2,3-d]pyrimidine-4,5-dione?

The canonical SMILES for deuterium monohydride;7-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-4,4-dimethyl-2-(4-methylphenyl)pyrimido[4,5-d][1,3]oxazine;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-7-methylidene-6,6-bis(trifluoromethyl)-8H-pyrimido[5,4-b][1,4]oxazine;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-7-methyl-3H-pyrano[2,3-d]pyrimidine-4,5-dione is C=C1Nc2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc2OC1(C(F)(F)F)C(F)(F)F.Cc1cc(=O)c2c(=O)[nH]c(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)nc2o1.Cc1ccc(C2=Nc3nc(-c4cc(-c5ccon5)n(Cc5ccccc5F)n4)ncc3C(C)(C)O2)cc1.[H][2H].[H][2H].[H][2H].

What is the InChIKey of deuterium monohydride;7-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-4,4-dimethyl-2-(4-methylphenyl)pyrimido[4,5-d][1,3]oxazine;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-7-methylidene-6,6-bis(trifluoromethyl)-8H-pyrimido[5,4-b][1,4]oxazine;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-7-methyl-3H-pyrano[2,3-d]pyrimidine-4,5-dione?

The InChIKey is GCVSESIZEIHALN-GNQDDQHOSA-N. The full InChI is InChI=1S/C28H23FN6O2.C22H13F7N6O2.C21H14FN5O4.3H2/c1-17-8-10-18(11-9-17)27-32-25-20(28(2,3)37-27)15-30-26(31-25)23-14-24(22-12-13-36-34-22)35(33-23)16-19-6-4-5-7-21(19)29;1-11-20(21(24,25)26,22(27,28)29)37-17-9-30-18(32-19(17)31-11)15-8-16(14-6-7-36-34-14)35(33-15)10-12-4-2-3-5-13(12)23;1-11-8-17(28)18-20(29)23-19(24-21(18)31-11)15-9-16(14-6-7-30-26-14)27(25-15)10-12-4-2-3-5-13(12)22;;;/h4-15H,16H2,1-3H3;2-9H,1,10H2,(H,30,31,32);2-9H,10H2,1H3,(H,23,24,29);3*1H/i;;;3*1+1.

What are the key properties of deuterium monohydride;7-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-4,4-dimethyl-2-(4-methylphenyl)pyrimido[4,5-d][1,3]oxazine;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-7-methylidene-6,6-bis(trifluoromethyl)-8H-pyrimido[5,4-b][1,4]oxazine;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-7-methyl-3H-pyrano[2,3-d]pyrimidine-4,5-dione?

deuterium monohydride;7-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-4,4-dimethyl-2-(4-methylphenyl)pyrimido[4,5-d][1,3]oxazine;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-7-methylidene-6,6-bis(trifluoromethyl)-8H-pyrimido[5,4-b][1,4]oxazine;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-7-methyl-3H-pyrano[2,3-d]pyrimidine-4,5-dione has a molecular weight of 1449.34 g/mol, XLogP of 14.83, 13 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for deuterium monohydride;7-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-4,4-dimethyl-2-(4-methylphenyl)pyrimido[4,5-d][1,3]oxazine;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-7-methylidene-6,6-bis(trifluoromethyl)-8H-pyrimido[5,4-b][1,4]oxazine;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-7-methyl-3H-pyrano[2,3-d]pyrimidine-4,5-dione is sourced from PubChem (CID 158217585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).