6-[(4-chlorophenyl)methyl]-1-(4-methoxyphenyl)sulfonyl-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione

C24H28ClN3O5S — CID 59735207

IUPAC6-[(4-chlorophenyl)methyl]-1-(4-methoxyphenyl)sulfonyl-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione
SMILESCOc1ccc(S(=O)(=O)N2CCC(=O)N3C(Cc4ccc(Cl)cc4)C(=O)N(C(C)C)CC32)cc1
InChIInChI=1S/C24H28ClN3O5S/c1-16(2)26-15-22-27(34(31,32)20-10-8-19(33-3)9-11-20)13-12-23(29)28(22)21(24(26)30)14-17-4-6-18(25)7-5-17/h4-11,16,21-22H,12-15H2,1-3H3
InChIKeyMXYJYHSXBPZRJR-UHFFFAOYSA-N
MW506.02 g/mol
LogP2.76
Rot. Bonds6

About 6-[(4-chlorophenyl)methyl]-1-(4-methoxyphenyl)sulfonyl-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione

6-[(4-chlorophenyl)methyl]-1-(4-methoxyphenyl)sulfonyl-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione (PubChem CID 59735207) has the molecular formula C24H28ClN3O5S and a molecular weight of 506.02 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)methyl]-1-(4-methoxyphenyl)sulfonyl-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione.

Molecular Properties

Compound Name6-[(4-chlorophenyl)methyl]-1-(4-methoxyphenyl)sulfonyl-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione
PubChem CID59735207
Molecular FormulaC24H28ClN3O5S
Molecular Weight506.02 g/mol
Exact Mass505.14
IUPAC Name6-[(4-chlorophenyl)methyl]-1-(4-methoxyphenyl)sulfonyl-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione
SMILESCOc1ccc(S(=O)(=O)N2CCC(=O)N3C(Cc4ccc(Cl)cc4)C(=O)N(C(C)C)CC32)cc1
InChIInChI=1S/C24H28ClN3O5S/c1-16(2)26-15-22-27(34(31,32)20-10-8-19(33-3)9-11-20)13-12-23(29)28(22)21(24(26)30)14-17-4-6-18(25)7-5-17/h4-11,16,21-22H,12-15H2,1-3H3
InChIKeyMXYJYHSXBPZRJR-UHFFFAOYSA-N
XLogP2.76
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.02
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-chlorophenyl)methyl]-1-(4-methoxyphenyl)sulfonyl-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione?
The IUPAC name of 6-[(4-chlorophenyl)methyl]-1-(4-methoxyphenyl)sulfonyl-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione (CID 59735207) is 6-[(4-chlorophenyl)methyl]-1-(4-methoxyphenyl)sulfonyl-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione.
What is the SMILES notation for 6-[(4-chlorophenyl)methyl]-1-(4-methoxyphenyl)sulfonyl-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione?
The canonical SMILES for 6-[(4-chlorophenyl)methyl]-1-(4-methoxyphenyl)sulfonyl-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione is COc1ccc(S(=O)(=O)N2CCC(=O)N3C(Cc4ccc(Cl)cc4)C(=O)N(C(C)C)CC32)cc1.
What is the InChIKey of 6-[(4-chlorophenyl)methyl]-1-(4-methoxyphenyl)sulfonyl-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione?
The InChIKey is MXYJYHSXBPZRJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O5S/c1-16(2)26-15-22-27(34(31,32)20-10-8-19(33-3)9-11-20)13-12-23(29)28(22)21(24(26)30)14-17-4-6-18(25)7-5-17/h4-11,16,21-22H,12-15H2,1-3H3.
What are the key properties of 6-[(4-chlorophenyl)methyl]-1-(4-methoxyphenyl)sulfonyl-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione?
6-[(4-chlorophenyl)methyl]-1-(4-methoxyphenyl)sulfonyl-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione has a molecular weight of 506.02 g/mol, XLogP of 2.76, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chlorophenyl)methyl]-1-(4-methoxyphenyl)sulfonyl-8-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione is sourced from PubChem (CID 59735207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).