7-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[4-(1,1-difluoroethyl)-1-methylimidazol-2-yl]phenyl]methyl]-4,4-dimethylpyrimido[4,5-d][1,3]oxazin-2-one

C29H29F2N7O3 — CID 175612016

About 7-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[4-(1,1-difluoroethyl)-1-methylimidazol-2-yl]phenyl]methyl]-4,4-dimethylpyrimido[4,5-d][1,3]oxazin-2-one

7-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[4-(1,1-difluoroethyl)-1-methylimidazol-2-yl]phenyl]methyl]-4,4-dimethylpyrimido[4,5-d][1,3]oxazin-2-one (PubChem CID 175612016) has the molecular formula C29H29F2N7O3 and a molecular weight of 561.59 g/mol. Its IUPAC name is 7-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[4-(1,1-difluoroethyl)-1-methylimidazol-2-yl]phenyl]methyl]-4,4-dimethylpyrimido[4,5-d][1,3]oxazin-2-one.

Molecular Properties

• Compound Name: 7-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[4-(1,1-difluoroethyl)-1-methylimidazol-2-yl]phenyl]methyl]-4,4-dimethylpyrimido[4,5-d][1,3]oxazin-2-one
• PubChem CID: 175612016
• Molecular Formula: C29H29F2N7O3
• Molecular Weight: 561.59 g/mol
• Exact Mass: 561.23
• IUPAC Name: 7-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[4-(1,1-difluoroethyl)-1-methylimidazol-2-yl]phenyl]methyl]-4,4-dimethylpyrimido[4,5-d][1,3]oxazin-2-one
• SMILES: COc1ncnc(C2CC2)c1-c1ncc2c(n1)N(Cc1ccc(-c3nc(C(C)(F)F)cn3C)cc1)C(=O)OC2(C)C
• InChI: InChI=1S/C29H29F2N7O3/c1-28(2)19-12-32-23(21-22(17-10-11-17)33-15-34-26(21)40-5)36-25(19)38(27(39)41-28)13-16-6-8-18(9-7-16)24-35-20(14-37(24)4)29(3,30)31/h6-9,12,14-15,17H,10-11,13H2,1-5H3
• InChIKey: LGYAZKZVKHLUET-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 108.15 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.59
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[4-(1,1-difluoroethyl)-1-methylimidazol-2-yl]phenyl]methyl]-4,4-dimethylpyrimido[4,5-d][1,3]oxazin-2-one?

The IUPAC name of 7-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[4-(1,1-difluoroethyl)-1-methylimidazol-2-yl]phenyl]methyl]-4,4-dimethylpyrimido[4,5-d][1,3]oxazin-2-one (CID 175612016) is 7-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[4-(1,1-difluoroethyl)-1-methylimidazol-2-yl]phenyl]methyl]-4,4-dimethylpyrimido[4,5-d][1,3]oxazin-2-one.

What is the SMILES notation for 7-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[4-(1,1-difluoroethyl)-1-methylimidazol-2-yl]phenyl]methyl]-4,4-dimethylpyrimido[4,5-d][1,3]oxazin-2-one?

The canonical SMILES for 7-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[4-(1,1-difluoroethyl)-1-methylimidazol-2-yl]phenyl]methyl]-4,4-dimethylpyrimido[4,5-d][1,3]oxazin-2-one is COc1ncnc(C2CC2)c1-c1ncc2c(n1)N(Cc1ccc(-c3nc(C(C)(F)F)cn3C)cc1)C(=O)OC2(C)C.

What is the InChIKey of 7-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[4-(1,1-difluoroethyl)-1-methylimidazol-2-yl]phenyl]methyl]-4,4-dimethylpyrimido[4,5-d][1,3]oxazin-2-one?

The InChIKey is LGYAZKZVKHLUET-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2N7O3/c1-28(2)19-12-32-23(21-22(17-10-11-17)33-15-34-26(21)40-5)36-25(19)38(27(39)41-28)13-16-6-8-18(9-7-16)24-35-20(14-37(24)4)29(3,30)31/h6-9,12,14-15,17H,10-11,13H2,1-5H3.

What are the key properties of 7-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[4-(1,1-difluoroethyl)-1-methylimidazol-2-yl]phenyl]methyl]-4,4-dimethylpyrimido[4,5-d][1,3]oxazin-2-one?

7-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[4-(1,1-difluoroethyl)-1-methylimidazol-2-yl]phenyl]methyl]-4,4-dimethylpyrimido[4,5-d][1,3]oxazin-2-one has a molecular weight of 561.59 g/mol, XLogP of 5.72, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[4-(1,1-difluoroethyl)-1-methylimidazol-2-yl]phenyl]methyl]-4,4-dimethylpyrimido[4,5-d][1,3]oxazin-2-one is sourced from PubChem (CID 175612016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).