1-(benzenesulfonyl)-2-methyl-5,6-dihydro-4H-pyrimidine

C11H14N2O2S — CID 3695035

IUPAC1-(benzenesulfonyl)-2-methyl-5,6-dihydro-4H-pyrimidine
SMILESCC1=NCCCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C11H14N2O2S/c1-10-12-8-5-9-13(10)16(14,15)11-6-3-2-4-7-11/h2-4,6-7H,5,8-9H2,1H3
InChIKeyPKVYUCIVJPCYLC-UHFFFAOYSA-N
MW238.31 g/mol
LogP1.50
Rot. Bonds2

About 1-(benzenesulfonyl)-2-methyl-5,6-dihydro-4H-pyrimidine

1-(benzenesulfonyl)-2-methyl-5,6-dihydro-4H-pyrimidine (PubChem CID 3695035) has the molecular formula C11H14N2O2S and a molecular weight of 238.31 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-2-methyl-5,6-dihydro-4H-pyrimidine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-2-methyl-5,6-dihydro-4H-pyrimidine
PubChem CID3695035
Molecular FormulaC11H14N2O2S
Molecular Weight238.31 g/mol
Exact Mass238.08
IUPAC Name1-(benzenesulfonyl)-2-methyl-5,6-dihydro-4H-pyrimidine
SMILESCC1=NCCCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C11H14N2O2S/c1-10-12-8-5-9-13(10)16(14,15)11-6-3-2-4-7-11/h2-4,6-7H,5,8-9H2,1H3
InChIKeyPKVYUCIVJPCYLC-UHFFFAOYSA-N
XLogP1.50
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-2-methyl-5,6-dihydro-4H-pyrimidine?
The IUPAC name of 1-(benzenesulfonyl)-2-methyl-5,6-dihydro-4H-pyrimidine (CID 3695035) is 1-(benzenesulfonyl)-2-methyl-5,6-dihydro-4H-pyrimidine.
What is the SMILES notation for 1-(benzenesulfonyl)-2-methyl-5,6-dihydro-4H-pyrimidine?
The canonical SMILES for 1-(benzenesulfonyl)-2-methyl-5,6-dihydro-4H-pyrimidine is CC1=NCCCN1S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-2-methyl-5,6-dihydro-4H-pyrimidine?
The InChIKey is PKVYUCIVJPCYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2S/c1-10-12-8-5-9-13(10)16(14,15)11-6-3-2-4-7-11/h2-4,6-7H,5,8-9H2,1H3.
What are the key properties of 1-(benzenesulfonyl)-2-methyl-5,6-dihydro-4H-pyrimidine?
1-(benzenesulfonyl)-2-methyl-5,6-dihydro-4H-pyrimidine has a molecular weight of 238.31 g/mol, XLogP of 1.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-2-methyl-5,6-dihydro-4H-pyrimidine is sourced from PubChem (CID 3695035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).