1-tert-butyl-3-[1-(5-chloro-2-methoxyphenyl)sulfonyl-6-[(4-chlorophenyl)methyl]-4,7-dioxo-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]urea

C29H37Cl2N5O6S — CID 59133975

About 1-tert-butyl-3-[1-(5-chloro-2-methoxyphenyl)sulfonyl-6-[(4-chlorophenyl)methyl]-4,7-dioxo-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]urea

1-tert-butyl-3-[1-(5-chloro-2-methoxyphenyl)sulfonyl-6-[(4-chlorophenyl)methyl]-4,7-dioxo-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]urea (PubChem CID 59133975) has the molecular formula C29H37Cl2N5O6S and a molecular weight of 654.62 g/mol. Its IUPAC name is 1-tert-butyl-3-[1-(5-chloro-2-methoxyphenyl)sulfonyl-6-[(4-chlorophenyl)methyl]-4,7-dioxo-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]urea.

Molecular Properties

• Compound Name: 1-tert-butyl-3-[1-(5-chloro-2-methoxyphenyl)sulfonyl-6-[(4-chlorophenyl)methyl]-4,7-dioxo-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]urea
• PubChem CID: 59133975
• Molecular Formula: C29H37Cl2N5O6S
• Molecular Weight: 654.62 g/mol
• Exact Mass: 653.18
• IUPAC Name: 1-tert-butyl-3-[1-(5-chloro-2-methoxyphenyl)sulfonyl-6-[(4-chlorophenyl)methyl]-4,7-dioxo-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]urea
• SMILES: COc1ccc(Cl)cc1S(=O)(=O)N1CC(NC(=O)NC(C)(C)C)C(=O)N2C(Cc3ccc(Cl)cc3)C(=O)N(C(C)C)CC21
• InChI: InChI=1S/C29H37Cl2N5O6S/c1-17(2)34-16-25-35(43(40,41)24-14-20(31)11-12-23(24)42-6)15-21(32-28(39)33-29(3,4)5)26(37)36(25)22(27(34)38)13-18-7-9-19(30)10-8-18/h7-12,14,17,21-22,25H,13,15-16H2,1-6H3,(H2,32,33,39)
• InChIKey: GKVQOECIWPSEOZ-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 128.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	654.62
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[1-(5-chloro-2-methoxyphenyl)sulfonyl-6-[(4-chlorophenyl)methyl]-4,7-dioxo-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]urea?

The IUPAC name of 1-tert-butyl-3-[1-(5-chloro-2-methoxyphenyl)sulfonyl-6-[(4-chlorophenyl)methyl]-4,7-dioxo-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]urea (CID 59133975) is 1-tert-butyl-3-[1-(5-chloro-2-methoxyphenyl)sulfonyl-6-[(4-chlorophenyl)methyl]-4,7-dioxo-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]urea.

What is the SMILES notation for 1-tert-butyl-3-[1-(5-chloro-2-methoxyphenyl)sulfonyl-6-[(4-chlorophenyl)methyl]-4,7-dioxo-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]urea?

The canonical SMILES for 1-tert-butyl-3-[1-(5-chloro-2-methoxyphenyl)sulfonyl-6-[(4-chlorophenyl)methyl]-4,7-dioxo-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]urea is COc1ccc(Cl)cc1S(=O)(=O)N1CC(NC(=O)NC(C)(C)C)C(=O)N2C(Cc3ccc(Cl)cc3)C(=O)N(C(C)C)CC21.

What is the InChIKey of 1-tert-butyl-3-[1-(5-chloro-2-methoxyphenyl)sulfonyl-6-[(4-chlorophenyl)methyl]-4,7-dioxo-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]urea?

The InChIKey is GKVQOECIWPSEOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37Cl2N5O6S/c1-17(2)34-16-25-35(43(40,41)24-14-20(31)11-12-23(24)42-6)15-21(32-28(39)33-29(3,4)5)26(37)36(25)22(27(34)38)13-18-7-9-19(30)10-8-18/h7-12,14,17,21-22,25H,13,15-16H2,1-6H3,(H2,32,33,39).

What are the key properties of 1-tert-butyl-3-[1-(5-chloro-2-methoxyphenyl)sulfonyl-6-[(4-chlorophenyl)methyl]-4,7-dioxo-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]urea?

1-tert-butyl-3-[1-(5-chloro-2-methoxyphenyl)sulfonyl-6-[(4-chlorophenyl)methyl]-4,7-dioxo-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]urea has a molecular weight of 654.62 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-3-[1-(5-chloro-2-methoxyphenyl)sulfonyl-6-[(4-chlorophenyl)methyl]-4,7-dioxo-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-3-yl]urea is sourced from PubChem (CID 59133975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).