5-(2-chloro-3-methoxyphenyl)-3-(1-methoxypropan-2-yl)-1-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]pyrimidine-2,4-dione

C31H36ClN5O6 — CID 134261586

About 5-(2-chloro-3-methoxyphenyl)-3-(1-methoxypropan-2-yl)-1-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]pyrimidine-2,4-dione

5-(2-chloro-3-methoxyphenyl)-3-(1-methoxypropan-2-yl)-1-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]pyrimidine-2,4-dione (PubChem CID 134261586) has the molecular formula C31H36ClN5O6 and a molecular weight of 610.11 g/mol. Its IUPAC name is 5-(2-chloro-3-methoxyphenyl)-3-(1-methoxypropan-2-yl)-1-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 5-(2-chloro-3-methoxyphenyl)-3-(1-methoxypropan-2-yl)-1-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]pyrimidine-2,4-dione
• PubChem CID: 134261586
• Molecular Formula: C31H36ClN5O6
• Molecular Weight: 610.11 g/mol
• Exact Mass: 609.24
• IUPAC Name: 5-(2-chloro-3-methoxyphenyl)-3-(1-methoxypropan-2-yl)-1-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]pyrimidine-2,4-dione
• SMILES: COCC(C)n1c(=O)c(-c2cccc(OC)c2Cl)cn(CC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)c1=O
• InChI: InChI=1S/C31H36ClN5O6/c1-20(19-42-2)37-29(39)24(23-8-6-10-26(43-3)28(23)32)17-35(31(37)41)18-27(38)34-14-12-22(13-15-34)36-16-11-21-7-4-5-9-25(21)33-30(36)40/h4-10,17,20,22H,11-16,18-19H2,1-3H3,(H,33,40)
• InChIKey: RZXUNXLWCKQNIC-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 115.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.11
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-3-methoxyphenyl)-3-(1-methoxypropan-2-yl)-1-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]pyrimidine-2,4-dione?

The IUPAC name of 5-(2-chloro-3-methoxyphenyl)-3-(1-methoxypropan-2-yl)-1-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]pyrimidine-2,4-dione (CID 134261586) is 5-(2-chloro-3-methoxyphenyl)-3-(1-methoxypropan-2-yl)-1-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]pyrimidine-2,4-dione.

What is the SMILES notation for 5-(2-chloro-3-methoxyphenyl)-3-(1-methoxypropan-2-yl)-1-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]pyrimidine-2,4-dione?

The canonical SMILES for 5-(2-chloro-3-methoxyphenyl)-3-(1-methoxypropan-2-yl)-1-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]pyrimidine-2,4-dione is COCC(C)n1c(=O)c(-c2cccc(OC)c2Cl)cn(CC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)c1=O.

What is the InChIKey of 5-(2-chloro-3-methoxyphenyl)-3-(1-methoxypropan-2-yl)-1-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]pyrimidine-2,4-dione?

The InChIKey is RZXUNXLWCKQNIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClN5O6/c1-20(19-42-2)37-29(39)24(23-8-6-10-26(43-3)28(23)32)17-35(31(37)41)18-27(38)34-14-12-22(13-15-34)36-16-11-21-7-4-5-9-25(21)33-30(36)40/h4-10,17,20,22H,11-16,18-19H2,1-3H3,(H,33,40).

What are the key properties of 5-(2-chloro-3-methoxyphenyl)-3-(1-methoxypropan-2-yl)-1-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]pyrimidine-2,4-dione?

5-(2-chloro-3-methoxyphenyl)-3-(1-methoxypropan-2-yl)-1-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]pyrimidine-2,4-dione has a molecular weight of 610.11 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-chloro-3-methoxyphenyl)-3-(1-methoxypropan-2-yl)-1-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 134261586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).