1-[[4,4-dimethyl-5-[3-[(Z)-prop-1-enyl]phenyl]sulfonylpentoxy]methyl]pyrimidine-2,4-dione

C21H28N2O5S — CID 58218496

IUPAC1-[[4,4-dimethyl-5-[3-[(Z)-prop-1-enyl]phenyl]sulfonylpentoxy]methyl]pyrimidine-2,4-dione
SMILESC/C=C\c1cccc(S(=O)(=O)CC(C)(C)CCCOCn2ccc(=O)[nH]c2=O)c1
InChIInChI=1S/C21H28N2O5S/c1-4-7-17-8-5-9-18(14-17)29(26,27)15-21(2,3)11-6-13-28-16-23-12-10-19(24)22-20(23)25/h4-5,7-10,12,14H,6,11,13,15-16H2,1-3H3,(H,22,24,25)/b7-4-
InChIKeyXOMVVNXSBIEDJN-DAXSKMNVSA-N
MW420.53 g/mol
LogP2.82
Rot. Bonds10

About 1-[[4,4-dimethyl-5-[3-[(Z)-prop-1-enyl]phenyl]sulfonylpentoxy]methyl]pyrimidine-2,4-dione

1-[[4,4-dimethyl-5-[3-[(Z)-prop-1-enyl]phenyl]sulfonylpentoxy]methyl]pyrimidine-2,4-dione (PubChem CID 58218496) has the molecular formula C21H28N2O5S and a molecular weight of 420.53 g/mol. Its IUPAC name is 1-[[4,4-dimethyl-5-[3-[(Z)-prop-1-enyl]phenyl]sulfonylpentoxy]methyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[[4,4-dimethyl-5-[3-[(Z)-prop-1-enyl]phenyl]sulfonylpentoxy]methyl]pyrimidine-2,4-dione
PubChem CID58218496
Molecular FormulaC21H28N2O5S
Molecular Weight420.53 g/mol
Exact Mass420.17
IUPAC Name1-[[4,4-dimethyl-5-[3-[(Z)-prop-1-enyl]phenyl]sulfonylpentoxy]methyl]pyrimidine-2,4-dione
SMILESC/C=C\c1cccc(S(=O)(=O)CC(C)(C)CCCOCn2ccc(=O)[nH]c2=O)c1
InChIInChI=1S/C21H28N2O5S/c1-4-7-17-8-5-9-18(14-17)29(26,27)15-21(2,3)11-6-13-28-16-23-12-10-19(24)22-20(23)25/h4-5,7-10,12,14H,6,11,13,15-16H2,1-3H3,(H,22,24,25)/b7-4-
InChIKeyXOMVVNXSBIEDJN-DAXSKMNVSA-N
XLogP2.82
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[4,4-dimethyl-5-[3-[(Z)-prop-1-enyl]phenyl]sulfonylpentoxy]methyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[[4,4-dimethyl-5-[3-[(Z)-prop-1-enyl]phenyl]sulfonylpentoxy]methyl]pyrimidine-2,4-dione (CID 58218496) is 1-[[4,4-dimethyl-5-[3-[(Z)-prop-1-enyl]phenyl]sulfonylpentoxy]methyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[[4,4-dimethyl-5-[3-[(Z)-prop-1-enyl]phenyl]sulfonylpentoxy]methyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[[4,4-dimethyl-5-[3-[(Z)-prop-1-enyl]phenyl]sulfonylpentoxy]methyl]pyrimidine-2,4-dione is C/C=C\c1cccc(S(=O)(=O)CC(C)(C)CCCOCn2ccc(=O)[nH]c2=O)c1.
What is the InChIKey of 1-[[4,4-dimethyl-5-[3-[(Z)-prop-1-enyl]phenyl]sulfonylpentoxy]methyl]pyrimidine-2,4-dione?
The InChIKey is XOMVVNXSBIEDJN-DAXSKMNVSA-N. The full InChI is InChI=1S/C21H28N2O5S/c1-4-7-17-8-5-9-18(14-17)29(26,27)15-21(2,3)11-6-13-28-16-23-12-10-19(24)22-20(23)25/h4-5,7-10,12,14H,6,11,13,15-16H2,1-3H3,(H,22,24,25)/b7-4-.
What are the key properties of 1-[[4,4-dimethyl-5-[3-[(Z)-prop-1-enyl]phenyl]sulfonylpentoxy]methyl]pyrimidine-2,4-dione?
1-[[4,4-dimethyl-5-[3-[(Z)-prop-1-enyl]phenyl]sulfonylpentoxy]methyl]pyrimidine-2,4-dione has a molecular weight of 420.53 g/mol, XLogP of 2.82, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4,4-dimethyl-5-[3-[(Z)-prop-1-enyl]phenyl]sulfonylpentoxy]methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 58218496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).