2-chloro-7-(4,4-difluorocyclohexyl)-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine;7-(4,4-difluorocyclohexyl)-N-[5-methoxy-6-(1-methylpyrazol-4-yl)-3-pyridinyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine;5-methoxy-6-(1-methylpyrazol-4-yl)pyridin-3-amine

C46H55ClF4N14O4 — CID 159115850

About 2-chloro-7-(4,4-difluorocyclohexyl)-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine;7-(4,4-difluorocyclohexyl)-N-[5-methoxy-6-(1-methylpyrazol-4-yl)-3-pyridinyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine;5-methoxy-6-(1-methylpyrazol-4-yl)pyridin-3-amine

2-chloro-7-(4,4-difluorocyclohexyl)-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine;7-(4,4-difluorocyclohexyl)-N-[5-methoxy-6-(1-methylpyrazol-4-yl)-3-pyridinyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine;5-methoxy-6-(1-methylpyrazol-4-yl)pyridin-3-amine (PubChem CID 159115850) has the molecular formula C46H55ClF4N14O4 and a molecular weight of 979.48 g/mol. Its IUPAC name is 2-chloro-7-(4,4-difluorocyclohexyl)-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine;7-(4,4-difluorocyclohexyl)-N-[5-methoxy-6-(1-methylpyrazol-4-yl)-3-pyridinyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine;5-methoxy-6-(1-methylpyrazol-4-yl)pyridin-3-amine.

Molecular Properties

• Compound Name: 2-chloro-7-(4,4-difluorocyclohexyl)-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine;7-(4,4-difluorocyclohexyl)-N-[5-methoxy-6-(1-methylpyrazol-4-yl)-3-pyridinyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine;5-methoxy-6-(1-methylpyrazol-4-yl)pyridin-3-amine
• PubChem CID: 159115850
• Molecular Formula: C46H55ClF4N14O4
• Molecular Weight: 979.48 g/mol
• Exact Mass: 978.42
• IUPAC Name: 2-chloro-7-(4,4-difluorocyclohexyl)-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine;7-(4,4-difluorocyclohexyl)-N-[5-methoxy-6-(1-methylpyrazol-4-yl)-3-pyridinyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine;5-methoxy-6-(1-methylpyrazol-4-yl)pyridin-3-amine
• SMILES: CN1c2nc(Cl)ncc2OCC1C1CCC(F)(F)CC1.COc1cc(N)cnc1-c1cnn(C)c1.COc1cc(Nc2ncc3c(n2)N(C)C(C2CCC(F)(F)CC2)CO3)cnc1-c1cnn(C)c1
• InChI: InChI=1S/C23H27F2N7O2.C13H16ClF2N3O.C10H12N4O/c1-31-12-15(9-28-31)20-18(33-3)8-16(10-26-20)29-22-27-11-19-21(30-22)32(2)17(13-34-19)14-4-6-23(24,25)7-5-14;1-19-9(8-2-4-13(15,16)5-3-8)7-20-10-6-17-12(14)18-11(10)19;1-14-6-7(4-13-14)10-9(15-2)3-8(11)5-12-10/h8-12,14,17H,4-7,13H2,1-3H3,(H,27,29,30);6,8-9H,2-5,7H2,1H3;3-6H,11H2,1-2H3
• InChIKey: KFBNJEWIPSRMRB-UHFFFAOYSA-N
• XLogP: 8.27
• TPSA: 194.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 8
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	979.48
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 2-chloro-7-(4,4-difluorocyclohexyl)-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine;7-(4,4-difluorocyclohexyl)-N-[5-methoxy-6-(1-methylpyrazol-4-yl)-3-pyridinyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine;5-methoxy-6-(1-methylpyrazol-4-yl)pyridin-3-amine?

The IUPAC name of 2-chloro-7-(4,4-difluorocyclohexyl)-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine;7-(4,4-difluorocyclohexyl)-N-[5-methoxy-6-(1-methylpyrazol-4-yl)-3-pyridinyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine;5-methoxy-6-(1-methylpyrazol-4-yl)pyridin-3-amine (CID 159115850) is 2-chloro-7-(4,4-difluorocyclohexyl)-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine;7-(4,4-difluorocyclohexyl)-N-[5-methoxy-6-(1-methylpyrazol-4-yl)-3-pyridinyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine;5-methoxy-6-(1-methylpyrazol-4-yl)pyridin-3-amine.

What is the SMILES notation for 2-chloro-7-(4,4-difluorocyclohexyl)-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine;7-(4,4-difluorocyclohexyl)-N-[5-methoxy-6-(1-methylpyrazol-4-yl)-3-pyridinyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine;5-methoxy-6-(1-methylpyrazol-4-yl)pyridin-3-amine?

The canonical SMILES for 2-chloro-7-(4,4-difluorocyclohexyl)-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine;7-(4,4-difluorocyclohexyl)-N-[5-methoxy-6-(1-methylpyrazol-4-yl)-3-pyridinyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine;5-methoxy-6-(1-methylpyrazol-4-yl)pyridin-3-amine is CN1c2nc(Cl)ncc2OCC1C1CCC(F)(F)CC1.COc1cc(N)cnc1-c1cnn(C)c1.COc1cc(Nc2ncc3c(n2)N(C)C(C2CCC(F)(F)CC2)CO3)cnc1-c1cnn(C)c1.

What is the InChIKey of 2-chloro-7-(4,4-difluorocyclohexyl)-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine;7-(4,4-difluorocyclohexyl)-N-[5-methoxy-6-(1-methylpyrazol-4-yl)-3-pyridinyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine;5-methoxy-6-(1-methylpyrazol-4-yl)pyridin-3-amine?

The InChIKey is KFBNJEWIPSRMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F2N7O2.C13H16ClF2N3O.C10H12N4O/c1-31-12-15(9-28-31)20-18(33-3)8-16(10-26-20)29-22-27-11-19-21(30-22)32(2)17(13-34-19)14-4-6-23(24,25)7-5-14;1-19-9(8-2-4-13(15,16)5-3-8)7-20-10-6-17-12(14)18-11(10)19;1-14-6-7(4-13-14)10-9(15-2)3-8(11)5-12-10/h8-12,14,17H,4-7,13H2,1-3H3,(H,27,29,30);6,8-9H,2-5,7H2,1H3;3-6H,11H2,1-2H3.

What are the key properties of 2-chloro-7-(4,4-difluorocyclohexyl)-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine;7-(4,4-difluorocyclohexyl)-N-[5-methoxy-6-(1-methylpyrazol-4-yl)-3-pyridinyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine;5-methoxy-6-(1-methylpyrazol-4-yl)pyridin-3-amine?

2-chloro-7-(4,4-difluorocyclohexyl)-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine;7-(4,4-difluorocyclohexyl)-N-[5-methoxy-6-(1-methylpyrazol-4-yl)-3-pyridinyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine;5-methoxy-6-(1-methylpyrazol-4-yl)pyridin-3-amine has a molecular weight of 979.48 g/mol, XLogP of 8.27, 8 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-7-(4,4-difluorocyclohexyl)-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine;7-(4,4-difluorocyclohexyl)-N-[5-methoxy-6-(1-methylpyrazol-4-yl)-3-pyridinyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine;5-methoxy-6-(1-methylpyrazol-4-yl)pyridin-3-amine is sourced from PubChem (CID 159115850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).