6-(1,3-benzoxazol-2-yl)-5-hydroxy-3-methyl-2-[methyl-[(4-methylcyclohexa-1,5-dien-1-yl)-(6-methylcyclohexa-1,3-dien-1-yl)methyl]amino]pyrimidin-4-one

C28H30N4O3 — CID 170646787

About 6-(1,3-benzoxazol-2-yl)-5-hydroxy-3-methyl-2-[methyl-[(4-methylcyclohexa-1,5-dien-1-yl)-(6-methylcyclohexa-1,3-dien-1-yl)methyl]amino]pyrimidin-4-one

6-(1,3-benzoxazol-2-yl)-5-hydroxy-3-methyl-2-[methyl-[(4-methylcyclohexa-1,5-dien-1-yl)-(6-methylcyclohexa-1,3-dien-1-yl)methyl]amino]pyrimidin-4-one (PubChem CID 170646787) has the molecular formula C28H30N4O3 and a molecular weight of 470.57 g/mol. Its IUPAC name is 6-(1,3-benzoxazol-2-yl)-5-hydroxy-3-methyl-2-[methyl-[(4-methylcyclohexa-1,5-dien-1-yl)-(6-methylcyclohexa-1,3-dien-1-yl)methyl]amino]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-(1,3-benzoxazol-2-yl)-5-hydroxy-3-methyl-2-[methyl-[(4-methylcyclohexa-1,5-dien-1-yl)-(6-methylcyclohexa-1,3-dien-1-yl)methyl]amino]pyrimidin-4-one
• PubChem CID: 170646787
• Molecular Formula: C28H30N4O3
• Molecular Weight: 470.57 g/mol
• Exact Mass: 470.23
• IUPAC Name: 6-(1,3-benzoxazol-2-yl)-5-hydroxy-3-methyl-2-[methyl-[(4-methylcyclohexa-1,5-dien-1-yl)-(6-methylcyclohexa-1,3-dien-1-yl)methyl]amino]pyrimidin-4-one
• SMILES: CC1C=CC(C(C2=CC=CCC2C)N(C)c2nc(-c3nc4ccccc4o3)c(O)c(=O)n2C)=CC1
• InChI: InChI=1S/C28H30N4O3/c1-17-13-15-19(16-14-17)24(20-10-6-5-9-18(20)2)31(3)28-30-23(25(33)27(34)32(28)4)26-29-21-11-7-8-12-22(21)35-26/h5-8,10-13,15-18,24,33H,9,14H2,1-4H3
• InChIKey: WRUSDWYADKOAFS-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 84.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.57
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzoxazol-2-yl)-5-hydroxy-3-methyl-2-[methyl-[(4-methylcyclohexa-1,5-dien-1-yl)-(6-methylcyclohexa-1,3-dien-1-yl)methyl]amino]pyrimidin-4-one?

The IUPAC name of 6-(1,3-benzoxazol-2-yl)-5-hydroxy-3-methyl-2-[methyl-[(4-methylcyclohexa-1,5-dien-1-yl)-(6-methylcyclohexa-1,3-dien-1-yl)methyl]amino]pyrimidin-4-one (CID 170646787) is 6-(1,3-benzoxazol-2-yl)-5-hydroxy-3-methyl-2-[methyl-[(4-methylcyclohexa-1,5-dien-1-yl)-(6-methylcyclohexa-1,3-dien-1-yl)methyl]amino]pyrimidin-4-one.

What is the SMILES notation for 6-(1,3-benzoxazol-2-yl)-5-hydroxy-3-methyl-2-[methyl-[(4-methylcyclohexa-1,5-dien-1-yl)-(6-methylcyclohexa-1,3-dien-1-yl)methyl]amino]pyrimidin-4-one?

The canonical SMILES for 6-(1,3-benzoxazol-2-yl)-5-hydroxy-3-methyl-2-[methyl-[(4-methylcyclohexa-1,5-dien-1-yl)-(6-methylcyclohexa-1,3-dien-1-yl)methyl]amino]pyrimidin-4-one is CC1C=CC(C(C2=CC=CCC2C)N(C)c2nc(-c3nc4ccccc4o3)c(O)c(=O)n2C)=CC1.

What is the InChIKey of 6-(1,3-benzoxazol-2-yl)-5-hydroxy-3-methyl-2-[methyl-[(4-methylcyclohexa-1,5-dien-1-yl)-(6-methylcyclohexa-1,3-dien-1-yl)methyl]amino]pyrimidin-4-one?

The InChIKey is WRUSDWYADKOAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O3/c1-17-13-15-19(16-14-17)24(20-10-6-5-9-18(20)2)31(3)28-30-23(25(33)27(34)32(28)4)26-29-21-11-7-8-12-22(21)35-26/h5-8,10-13,15-18,24,33H,9,14H2,1-4H3.

What are the key properties of 6-(1,3-benzoxazol-2-yl)-5-hydroxy-3-methyl-2-[methyl-[(4-methylcyclohexa-1,5-dien-1-yl)-(6-methylcyclohexa-1,3-dien-1-yl)methyl]amino]pyrimidin-4-one?

6-(1,3-benzoxazol-2-yl)-5-hydroxy-3-methyl-2-[methyl-[(4-methylcyclohexa-1,5-dien-1-yl)-(6-methylcyclohexa-1,3-dien-1-yl)methyl]amino]pyrimidin-4-one has a molecular weight of 470.57 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1,3-benzoxazol-2-yl)-5-hydroxy-3-methyl-2-[methyl-[(4-methylcyclohexa-1,5-dien-1-yl)-(6-methylcyclohexa-1,3-dien-1-yl)methyl]amino]pyrimidin-4-one is sourced from PubChem (CID 170646787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).