1-[[5-(2-isocyanophenyl)sulfonyl-4,4-dimethylpentoxy]methyl]pyrimidine-2,4-dione

C19H23N3O5S — CID 58218251

IUPAC1-[[5-(2-isocyanophenyl)sulfonyl-4,4-dimethylpentoxy]methyl]pyrimidine-2,4-dione
SMILES[C-]#[N+]c1ccccc1S(=O)(=O)CC(C)(C)CCCOCn1ccc(=O)[nH]c1=O
InChIInChI=1S/C19H23N3O5S/c1-19(2,13-28(25,26)16-8-5-4-7-15(16)20-3)10-6-12-27-14-22-11-9-17(23)21-18(22)24/h4-5,7-9,11H,6,10,12-14H2,1-2H3,(H,21,23,24)
InChIKeyHFVJJWKYUDBXIP-UHFFFAOYSA-N
MW405.48 g/mol
LogP2.34
Rot. Bonds9

About 1-[[5-(2-isocyanophenyl)sulfonyl-4,4-dimethylpentoxy]methyl]pyrimidine-2,4-dione

1-[[5-(2-isocyanophenyl)sulfonyl-4,4-dimethylpentoxy]methyl]pyrimidine-2,4-dione (PubChem CID 58218251) has the molecular formula C19H23N3O5S and a molecular weight of 405.48 g/mol. Its IUPAC name is 1-[[5-(2-isocyanophenyl)sulfonyl-4,4-dimethylpentoxy]methyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[[5-(2-isocyanophenyl)sulfonyl-4,4-dimethylpentoxy]methyl]pyrimidine-2,4-dione
PubChem CID58218251
Molecular FormulaC19H23N3O5S
Molecular Weight405.48 g/mol
Exact Mass405.14
IUPAC Name1-[[5-(2-isocyanophenyl)sulfonyl-4,4-dimethylpentoxy]methyl]pyrimidine-2,4-dione
SMILES[C-]#[N+]c1ccccc1S(=O)(=O)CC(C)(C)CCCOCn1ccc(=O)[nH]c1=O
InChIInChI=1S/C19H23N3O5S/c1-19(2,13-28(25,26)16-8-5-4-7-15(16)20-3)10-6-12-27-14-22-11-9-17(23)21-18(22)24/h4-5,7-9,11H,6,10,12-14H2,1-2H3,(H,21,23,24)
InChIKeyHFVJJWKYUDBXIP-UHFFFAOYSA-N
XLogP2.34
TPSA102.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(2-isocyanophenyl)sulfonyl-4,4-dimethylpentoxy]methyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[[5-(2-isocyanophenyl)sulfonyl-4,4-dimethylpentoxy]methyl]pyrimidine-2,4-dione (CID 58218251) is 1-[[5-(2-isocyanophenyl)sulfonyl-4,4-dimethylpentoxy]methyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[[5-(2-isocyanophenyl)sulfonyl-4,4-dimethylpentoxy]methyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[[5-(2-isocyanophenyl)sulfonyl-4,4-dimethylpentoxy]methyl]pyrimidine-2,4-dione is [C-]#[N+]c1ccccc1S(=O)(=O)CC(C)(C)CCCOCn1ccc(=O)[nH]c1=O.
What is the InChIKey of 1-[[5-(2-isocyanophenyl)sulfonyl-4,4-dimethylpentoxy]methyl]pyrimidine-2,4-dione?
The InChIKey is HFVJJWKYUDBXIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O5S/c1-19(2,13-28(25,26)16-8-5-4-7-15(16)20-3)10-6-12-27-14-22-11-9-17(23)21-18(22)24/h4-5,7-9,11H,6,10,12-14H2,1-2H3,(H,21,23,24).
What are the key properties of 1-[[5-(2-isocyanophenyl)sulfonyl-4,4-dimethylpentoxy]methyl]pyrimidine-2,4-dione?
1-[[5-(2-isocyanophenyl)sulfonyl-4,4-dimethylpentoxy]methyl]pyrimidine-2,4-dione has a molecular weight of 405.48 g/mol, XLogP of 2.34, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(2-isocyanophenyl)sulfonyl-4,4-dimethylpentoxy]methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 58218251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).