4-(6-methyl-2-methylsulfonylpyrimidin-4-yl)-1,2,3,5-tetrahydro-1,4-benzodiazepine

C15H18N4O2S — CID 167774332

IUPAC4-(6-methyl-2-methylsulfonylpyrimidin-4-yl)-1,2,3,5-tetrahydro-1,4-benzodiazepine
SMILESCc1cc(N2CCNc3ccccc3C2)nc(S(C)(=O)=O)n1
InChIInChI=1S/C15H18N4O2S/c1-11-9-14(18-15(17-11)22(2,20)21)19-8-7-16-13-6-4-3-5-12(13)10-19/h3-6,9,16H,7-8,10H2,1-2H3
InChIKeyWZYQUWUAAMTQLK-UHFFFAOYSA-N
MW318.40 g/mol
LogP1.62
Rot. Bonds2

About 4-(6-methyl-2-methylsulfonylpyrimidin-4-yl)-1,2,3,5-tetrahydro-1,4-benzodiazepine

4-(6-methyl-2-methylsulfonylpyrimidin-4-yl)-1,2,3,5-tetrahydro-1,4-benzodiazepine (PubChem CID 167774332) has the molecular formula C15H18N4O2S and a molecular weight of 318.40 g/mol. Its IUPAC name is 4-(6-methyl-2-methylsulfonylpyrimidin-4-yl)-1,2,3,5-tetrahydro-1,4-benzodiazepine.

Molecular Properties

Compound Name4-(6-methyl-2-methylsulfonylpyrimidin-4-yl)-1,2,3,5-tetrahydro-1,4-benzodiazepine
PubChem CID167774332
Molecular FormulaC15H18N4O2S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC Name4-(6-methyl-2-methylsulfonylpyrimidin-4-yl)-1,2,3,5-tetrahydro-1,4-benzodiazepine
SMILESCc1cc(N2CCNc3ccccc3C2)nc(S(C)(=O)=O)n1
InChIInChI=1S/C15H18N4O2S/c1-11-9-14(18-15(17-11)22(2,20)21)19-8-7-16-13-6-4-3-5-12(13)10-19/h3-6,9,16H,7-8,10H2,1-2H3
InChIKeyWZYQUWUAAMTQLK-UHFFFAOYSA-N
XLogP1.62
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(6-methyl-2-methylsulfonylpyrimidin-4-yl)-1,2,3,5-tetrahydro-1,4-benzodiazepine?
The IUPAC name of 4-(6-methyl-2-methylsulfonylpyrimidin-4-yl)-1,2,3,5-tetrahydro-1,4-benzodiazepine (CID 167774332) is 4-(6-methyl-2-methylsulfonylpyrimidin-4-yl)-1,2,3,5-tetrahydro-1,4-benzodiazepine.
What is the SMILES notation for 4-(6-methyl-2-methylsulfonylpyrimidin-4-yl)-1,2,3,5-tetrahydro-1,4-benzodiazepine?
The canonical SMILES for 4-(6-methyl-2-methylsulfonylpyrimidin-4-yl)-1,2,3,5-tetrahydro-1,4-benzodiazepine is Cc1cc(N2CCNc3ccccc3C2)nc(S(C)(=O)=O)n1.
What is the InChIKey of 4-(6-methyl-2-methylsulfonylpyrimidin-4-yl)-1,2,3,5-tetrahydro-1,4-benzodiazepine?
The InChIKey is WZYQUWUAAMTQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2S/c1-11-9-14(18-15(17-11)22(2,20)21)19-8-7-16-13-6-4-3-5-12(13)10-19/h3-6,9,16H,7-8,10H2,1-2H3.
What are the key properties of 4-(6-methyl-2-methylsulfonylpyrimidin-4-yl)-1,2,3,5-tetrahydro-1,4-benzodiazepine?
4-(6-methyl-2-methylsulfonylpyrimidin-4-yl)-1,2,3,5-tetrahydro-1,4-benzodiazepine has a molecular weight of 318.40 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-methyl-2-methylsulfonylpyrimidin-4-yl)-1,2,3,5-tetrahydro-1,4-benzodiazepine is sourced from PubChem (CID 167774332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).