6-(2-chloro-6-methylphenyl)-2-[3-(hydroxymethyl)-4-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl)anilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one

C27H30ClN7O3 — CID 144866990

About 6-(2-chloro-6-methylphenyl)-2-[3-(hydroxymethyl)-4-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl)anilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one

6-(2-chloro-6-methylphenyl)-2-[3-(hydroxymethyl)-4-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl)anilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one (PubChem CID 144866990) has the molecular formula C27H30ClN7O3 and a molecular weight of 536.04 g/mol. Its IUPAC name is 6-(2-chloro-6-methylphenyl)-2-[3-(hydroxymethyl)-4-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl)anilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one.

Molecular Properties

• Compound Name: 6-(2-chloro-6-methylphenyl)-2-[3-(hydroxymethyl)-4-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl)anilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one
• PubChem CID: 144866990
• Molecular Formula: C27H30ClN7O3
• Molecular Weight: 536.04 g/mol
• Exact Mass: 535.21
• IUPAC Name: 6-(2-chloro-6-methylphenyl)-2-[3-(hydroxymethyl)-4-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl)anilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one
• SMILES: Cc1cccc(Cl)c1N1CN(C)c2nc(Nc3ccc(N4CC5COCC(C4)N5)c(CO)c3)ncc2C1=O
• InChI: InChI=1S/C27H30ClN7O3/c1-16-4-3-5-22(28)24(16)35-15-33(2)25-21(26(35)37)9-29-27(32-25)31-18-6-7-23(17(8-18)12-36)34-10-19-13-38-14-20(11-34)30-19/h3-9,19-20,30,36H,10-15H2,1-2H3,(H,29,31,32)
• InChIKey: HREYRCWKIWRLJN-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 106.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.04
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-6-methylphenyl)-2-[3-(hydroxymethyl)-4-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl)anilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one?

The IUPAC name of 6-(2-chloro-6-methylphenyl)-2-[3-(hydroxymethyl)-4-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl)anilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one (CID 144866990) is 6-(2-chloro-6-methylphenyl)-2-[3-(hydroxymethyl)-4-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl)anilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one.

What is the SMILES notation for 6-(2-chloro-6-methylphenyl)-2-[3-(hydroxymethyl)-4-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl)anilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one?

The canonical SMILES for 6-(2-chloro-6-methylphenyl)-2-[3-(hydroxymethyl)-4-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl)anilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one is Cc1cccc(Cl)c1N1CN(C)c2nc(Nc3ccc(N4CC5COCC(C4)N5)c(CO)c3)ncc2C1=O.

What is the InChIKey of 6-(2-chloro-6-methylphenyl)-2-[3-(hydroxymethyl)-4-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl)anilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one?

The InChIKey is HREYRCWKIWRLJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN7O3/c1-16-4-3-5-22(28)24(16)35-15-33(2)25-21(26(35)37)9-29-27(32-25)31-18-6-7-23(17(8-18)12-36)34-10-19-13-38-14-20(11-34)30-19/h3-9,19-20,30,36H,10-15H2,1-2H3,(H,29,31,32).

What are the key properties of 6-(2-chloro-6-methylphenyl)-2-[3-(hydroxymethyl)-4-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl)anilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one?

6-(2-chloro-6-methylphenyl)-2-[3-(hydroxymethyl)-4-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl)anilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one has a molecular weight of 536.04 g/mol, XLogP of 2.91, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-chloro-6-methylphenyl)-2-[3-(hydroxymethyl)-4-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl)anilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one is sourced from PubChem (CID 144866990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).