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

C30H34ClN5O6 — CID 121445941

About 5-(3-chloro-2-methoxyphenyl)-3-(2-methoxyethyl)-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-(3-chloro-2-methoxyphenyl)-3-(2-methoxyethyl)-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 121445941) has the molecular formula C30H34ClN5O6 and a molecular weight of 596.08 g/mol. Its IUPAC name is 5-(3-chloro-2-methoxyphenyl)-3-(2-methoxyethyl)-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-(3-chloro-2-methoxyphenyl)-3-(2-methoxyethyl)-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: 121445941
• Molecular Formula: C30H34ClN5O6
• Molecular Weight: 596.08 g/mol
• Exact Mass: 595.22
• IUPAC Name: 5-(3-chloro-2-methoxyphenyl)-3-(2-methoxyethyl)-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: COCCn1c(=O)c(-c2cccc(Cl)c2OC)cn(CC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)c1=O
• InChI: InChI=1S/C30H34ClN5O6/c1-41-17-16-36-28(38)23(22-7-5-8-24(31)27(22)42-2)18-34(30(36)40)19-26(37)33-13-11-21(12-14-33)35-15-10-20-6-3-4-9-25(20)32-29(35)39/h3-9,18,21H,10-17,19H2,1-2H3,(H,32,39)
• InChIKey: DLOFBYZCKDVESC-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 115.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.08
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-2-methoxyphenyl)-3-(2-methoxyethyl)-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-(3-chloro-2-methoxyphenyl)-3-(2-methoxyethyl)-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 121445941) is 5-(3-chloro-2-methoxyphenyl)-3-(2-methoxyethyl)-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-(3-chloro-2-methoxyphenyl)-3-(2-methoxyethyl)-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-(3-chloro-2-methoxyphenyl)-3-(2-methoxyethyl)-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 COCCn1c(=O)c(-c2cccc(Cl)c2OC)cn(CC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)c1=O.

What is the InChIKey of 5-(3-chloro-2-methoxyphenyl)-3-(2-methoxyethyl)-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 DLOFBYZCKDVESC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClN5O6/c1-41-17-16-36-28(38)23(22-7-5-8-24(31)27(22)42-2)18-34(30(36)40)19-26(37)33-13-11-21(12-14-33)35-15-10-20-6-3-4-9-25(20)32-29(35)39/h3-9,18,21H,10-17,19H2,1-2H3,(H,32,39).

What are the key properties of 5-(3-chloro-2-methoxyphenyl)-3-(2-methoxyethyl)-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-(3-chloro-2-methoxyphenyl)-3-(2-methoxyethyl)-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 596.08 g/mol, XLogP of 3.07, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-chloro-2-methoxyphenyl)-3-(2-methoxyethyl)-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 121445941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).