2-[[1-(4-chlorophenyl)-2-methylpropyl]amino]-6-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one

C27H29ClN4O5 — CID 66686127

About 2-[[1-(4-chlorophenyl)-2-methylpropyl]amino]-6-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one

2-[[1-(4-chlorophenyl)-2-methylpropyl]amino]-6-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one (PubChem CID 66686127) has the molecular formula C27H29ClN4O5 and a molecular weight of 525.01 g/mol. Its IUPAC name is 2-[[1-(4-chlorophenyl)-2-methylpropyl]amino]-6-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[[1-(4-chlorophenyl)-2-methylpropyl]amino]-6-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 66686127
• Molecular Formula: C27H29ClN4O5
• Molecular Weight: 525.01 g/mol
• Exact Mass: 524.18
• IUPAC Name: 2-[[1-(4-chlorophenyl)-2-methylpropyl]amino]-6-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
• SMILES: COn1c(NC(c2ccc(Cl)cc2)C(C)C)nc2c(c1=O)CN(C(=O)c1ccc3c(c1)OCCO3)CC2
• InChI: InChI=1S/C27H29ClN4O5/c1-16(2)24(17-4-7-19(28)8-5-17)30-27-29-21-10-11-31(15-20(21)26(34)32(27)35-3)25(33)18-6-9-22-23(14-18)37-13-12-36-22/h4-9,14,16,24H,10-13,15H2,1-3H3,(H,29,30)
• InChIKey: MXFUVWBKHNWQHI-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 94.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.01
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-chlorophenyl)-2-methylpropyl]amino]-6-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?

The IUPAC name of 2-[[1-(4-chlorophenyl)-2-methylpropyl]amino]-6-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one (CID 66686127) is 2-[[1-(4-chlorophenyl)-2-methylpropyl]amino]-6-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one.

What is the SMILES notation for 2-[[1-(4-chlorophenyl)-2-methylpropyl]amino]-6-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?

The canonical SMILES for 2-[[1-(4-chlorophenyl)-2-methylpropyl]amino]-6-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one is COn1c(NC(c2ccc(Cl)cc2)C(C)C)nc2c(c1=O)CN(C(=O)c1ccc3c(c1)OCCO3)CC2.

What is the InChIKey of 2-[[1-(4-chlorophenyl)-2-methylpropyl]amino]-6-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?

The InChIKey is MXFUVWBKHNWQHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN4O5/c1-16(2)24(17-4-7-19(28)8-5-17)30-27-29-21-10-11-31(15-20(21)26(34)32(27)35-3)25(33)18-6-9-22-23(14-18)37-13-12-36-22/h4-9,14,16,24H,10-13,15H2,1-3H3,(H,29,30).

What are the key properties of 2-[[1-(4-chlorophenyl)-2-methylpropyl]amino]-6-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?

2-[[1-(4-chlorophenyl)-2-methylpropyl]amino]-6-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 525.01 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-(4-chlorophenyl)-2-methylpropyl]amino]-6-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 66686127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).