1-[[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]methyl]-6-hydroxy-6-methyl-1,4-diazecan-5-one

C30H42N6O3 — CID 163654488

About 1-[[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]methyl]-6-hydroxy-6-methyl-1,4-diazecan-5-one

1-[[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]methyl]-6-hydroxy-6-methyl-1,4-diazecan-5-one (PubChem CID 163654488) has the molecular formula C30H42N6O3 and a molecular weight of 534.71 g/mol. Its IUPAC name is 1-[[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]methyl]-6-hydroxy-6-methyl-1,4-diazecan-5-one.

Molecular Properties

• Compound Name: 1-[[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]methyl]-6-hydroxy-6-methyl-1,4-diazecan-5-one
• PubChem CID: 163654488
• Molecular Formula: C30H42N6O3
• Molecular Weight: 534.71 g/mol
• Exact Mass: 534.33
• IUPAC Name: 1-[[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]methyl]-6-hydroxy-6-methyl-1,4-diazecan-5-one
• SMILES: CC1(O)CCCCN(CC2CCC(c3ccc(C4=Nc5c(N)ncnc5OC4(C)C)cc3)CC2)CCNC1=O
• InChI: InChI=1S/C30H42N6O3/c1-29(2)25(35-24-26(31)33-19-34-27(24)39-29)23-12-10-22(11-13-23)21-8-6-20(7-9-21)18-36-16-5-4-14-30(3,38)28(37)32-15-17-36/h10-13,19-21,38H,4-9,14-18H2,1-3H3,(H,32,37)(H2,31,33,34)
• InChIKey: IOZGWSGXQLKBQV-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 125.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.71
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]methyl]-6-hydroxy-6-methyl-1,4-diazecan-5-one?

The IUPAC name of 1-[[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]methyl]-6-hydroxy-6-methyl-1,4-diazecan-5-one (CID 163654488) is 1-[[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]methyl]-6-hydroxy-6-methyl-1,4-diazecan-5-one.

What is the SMILES notation for 1-[[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]methyl]-6-hydroxy-6-methyl-1,4-diazecan-5-one?

The canonical SMILES for 1-[[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]methyl]-6-hydroxy-6-methyl-1,4-diazecan-5-one is CC1(O)CCCCN(CC2CCC(c3ccc(C4=Nc5c(N)ncnc5OC4(C)C)cc3)CC2)CCNC1=O.

What is the InChIKey of 1-[[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]methyl]-6-hydroxy-6-methyl-1,4-diazecan-5-one?

The InChIKey is IOZGWSGXQLKBQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N6O3/c1-29(2)25(35-24-26(31)33-19-34-27(24)39-29)23-12-10-22(11-13-23)21-8-6-20(7-9-21)18-36-16-5-4-14-30(3,38)28(37)32-15-17-36/h10-13,19-21,38H,4-9,14-18H2,1-3H3,(H,32,37)(H2,31,33,34).

What are the key properties of 1-[[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]methyl]-6-hydroxy-6-methyl-1,4-diazecan-5-one?

1-[[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]methyl]-6-hydroxy-6-methyl-1,4-diazecan-5-one has a molecular weight of 534.71 g/mol, XLogP of 3.98, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]methyl]-6-hydroxy-6-methyl-1,4-diazecan-5-one is sourced from PubChem (CID 163654488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).