6-(2,6-dichlorophenyl)-2-[4-[(3R)-3-(methoxymethyl)piperazin-1-yl]-3-(2,2,2-trifluoro-1-hydroxyethyl)anilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one

C27H28Cl2F3N7O3 — CID 118189083

About 6-(2,6-dichlorophenyl)-2-[4-[(3R)-3-(methoxymethyl)piperazin-1-yl]-3-(2,2,2-trifluoro-1-hydroxyethyl)anilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one

6-(2,6-dichlorophenyl)-2-[4-[(3R)-3-(methoxymethyl)piperazin-1-yl]-3-(2,2,2-trifluoro-1-hydroxyethyl)anilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one (PubChem CID 118189083) has the molecular formula C27H28Cl2F3N7O3 and a molecular weight of 626.47 g/mol. Its IUPAC name is 6-(2,6-dichlorophenyl)-2-[4-[(3R)-3-(methoxymethyl)piperazin-1-yl]-3-(2,2,2-trifluoro-1-hydroxyethyl)anilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one.

Molecular Properties

• Compound Name: 6-(2,6-dichlorophenyl)-2-[4-[(3R)-3-(methoxymethyl)piperazin-1-yl]-3-(2,2,2-trifluoro-1-hydroxyethyl)anilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one
• PubChem CID: 118189083
• Molecular Formula: C27H28Cl2F3N7O3
• Molecular Weight: 626.47 g/mol
• Exact Mass: 625.16
• IUPAC Name: 6-(2,6-dichlorophenyl)-2-[4-[(3R)-3-(methoxymethyl)piperazin-1-yl]-3-(2,2,2-trifluoro-1-hydroxyethyl)anilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one
• SMILES: COC[C@H]1CN(c2ccc(Nc3ncc4c(n3)N(C)CN(c3c(Cl)cccc3Cl)C4=O)cc2C(O)C(F)(F)F)CCN1
• InChI: InChI=1S/C27H28Cl2F3N7O3/c1-37-14-39(22-19(28)4-3-5-20(22)29)25(41)18-11-34-26(36-24(18)37)35-15-6-7-21(17(10-15)23(40)27(30,31)32)38-9-8-33-16(12-38)13-42-2/h3-7,10-11,16,23,33,40H,8-9,12-14H2,1-2H3,(H,34,35,36)/t16-,23?/m1/s1
• InChIKey: JGJVAYGKXJZQPK-ADRQNKRLSA-N
• XLogP: 4.60
• TPSA: 106.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.47
LogP ≤ 5	4.60
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-(2,6-dichlorophenyl)-2-[4-[(3R)-3-(methoxymethyl)piperazin-1-yl]-3-(2,2,2-trifluoro-1-hydroxyethyl)anilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one?

The IUPAC name of 6-(2,6-dichlorophenyl)-2-[4-[(3R)-3-(methoxymethyl)piperazin-1-yl]-3-(2,2,2-trifluoro-1-hydroxyethyl)anilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one (CID 118189083) is 6-(2,6-dichlorophenyl)-2-[4-[(3R)-3-(methoxymethyl)piperazin-1-yl]-3-(2,2,2-trifluoro-1-hydroxyethyl)anilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one.

What is the SMILES notation for 6-(2,6-dichlorophenyl)-2-[4-[(3R)-3-(methoxymethyl)piperazin-1-yl]-3-(2,2,2-trifluoro-1-hydroxyethyl)anilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one?

The canonical SMILES for 6-(2,6-dichlorophenyl)-2-[4-[(3R)-3-(methoxymethyl)piperazin-1-yl]-3-(2,2,2-trifluoro-1-hydroxyethyl)anilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one is COC[C@H]1CN(c2ccc(Nc3ncc4c(n3)N(C)CN(c3c(Cl)cccc3Cl)C4=O)cc2C(O)C(F)(F)F)CCN1.

What is the InChIKey of 6-(2,6-dichlorophenyl)-2-[4-[(3R)-3-(methoxymethyl)piperazin-1-yl]-3-(2,2,2-trifluoro-1-hydroxyethyl)anilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one?

The InChIKey is JGJVAYGKXJZQPK-ADRQNKRLSA-N. The full InChI is InChI=1S/C27H28Cl2F3N7O3/c1-37-14-39(22-19(28)4-3-5-20(22)29)25(41)18-11-34-26(36-24(18)37)35-15-6-7-21(17(10-15)23(40)27(30,31)32)38-9-8-33-16(12-38)13-42-2/h3-7,10-11,16,23,33,40H,8-9,12-14H2,1-2H3,(H,34,35,36)/t16-,23?/m1/s1.

What are the key properties of 6-(2,6-dichlorophenyl)-2-[4-[(3R)-3-(methoxymethyl)piperazin-1-yl]-3-(2,2,2-trifluoro-1-hydroxyethyl)anilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one?

6-(2,6-dichlorophenyl)-2-[4-[(3R)-3-(methoxymethyl)piperazin-1-yl]-3-(2,2,2-trifluoro-1-hydroxyethyl)anilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one has a molecular weight of 626.47 g/mol, XLogP of 4.60, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,6-dichlorophenyl)-2-[4-[(3R)-3-(methoxymethyl)piperazin-1-yl]-3-(2,2,2-trifluoro-1-hydroxyethyl)anilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one is sourced from PubChem (CID 118189083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).