6-[[1-(3,4-dichlorophenyl)cyclopentyl]methyl]-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione

C29H31Cl2N3O3 — CID 86726137

About 6-[[1-(3,4-dichlorophenyl)cyclopentyl]methyl]-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione

6-[[1-(3,4-dichlorophenyl)cyclopentyl]methyl]-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione (PubChem CID 86726137) has the molecular formula C29H31Cl2N3O3 and a molecular weight of 540.49 g/mol. Its IUPAC name is 6-[[1-(3,4-dichlorophenyl)cyclopentyl]methyl]-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione.

Molecular Properties

• Compound Name: 6-[[1-(3,4-dichlorophenyl)cyclopentyl]methyl]-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
• PubChem CID: 86726137
• Molecular Formula: C29H31Cl2N3O3
• Molecular Weight: 540.49 g/mol
• Exact Mass: 539.17
• IUPAC Name: 6-[[1-(3,4-dichlorophenyl)cyclopentyl]methyl]-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
• SMILES: CC(C)N1CCn2c(CC3(c4ccc(Cl)c(Cl)c4)CCCC3)nc(=O)c(OCc3ccccc3)c2C1=O
• InChI: InChI=1S/C29H31Cl2N3O3/c1-19(2)33-14-15-34-24(17-29(12-6-7-13-29)21-10-11-22(30)23(31)16-21)32-27(35)26(25(34)28(33)36)37-18-20-8-4-3-5-9-20/h3-5,8-11,16,19H,6-7,12-15,17-18H2,1-2H3
• InChIKey: DJDXNWFBTRDZKE-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 64.43 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.49
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-[[1-(3,4-dichlorophenyl)cyclopentyl]methyl]-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione?

The IUPAC name of 6-[[1-(3,4-dichlorophenyl)cyclopentyl]methyl]-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione (CID 86726137) is 6-[[1-(3,4-dichlorophenyl)cyclopentyl]methyl]-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione.

What is the SMILES notation for 6-[[1-(3,4-dichlorophenyl)cyclopentyl]methyl]-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione?

The canonical SMILES for 6-[[1-(3,4-dichlorophenyl)cyclopentyl]methyl]-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione is CC(C)N1CCn2c(CC3(c4ccc(Cl)c(Cl)c4)CCCC3)nc(=O)c(OCc3ccccc3)c2C1=O.

What is the InChIKey of 6-[[1-(3,4-dichlorophenyl)cyclopentyl]methyl]-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione?

The InChIKey is DJDXNWFBTRDZKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31Cl2N3O3/c1-19(2)33-14-15-34-24(17-29(12-6-7-13-29)21-10-11-22(30)23(31)16-21)32-27(35)26(25(34)28(33)36)37-18-20-8-4-3-5-9-20/h3-5,8-11,16,19H,6-7,12-15,17-18H2,1-2H3.

What are the key properties of 6-[[1-(3,4-dichlorophenyl)cyclopentyl]methyl]-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione?

6-[[1-(3,4-dichlorophenyl)cyclopentyl]methyl]-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione has a molecular weight of 540.49 g/mol, XLogP of 6.05, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[1-(3,4-dichlorophenyl)cyclopentyl]methyl]-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione is sourced from PubChem (CID 86726137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).