2-[[6-methyl-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methyl]-1H-pyrimidin-6-one

C24H25F3N4O3S — CID 178124548

IUPAC2-[[6-methyl-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methyl]-1H-pyrimidin-6-one
SMILESCc1cccc2c1CN(S(=O)(=O)C(F)(F)F)CC(CCc1ccccc1)N2Cc1nccc(=O)[nH]1
InChIInChI=1S/C24H25F3N4O3S/c1-17-6-5-9-21-20(17)15-30(35(33,34)24(25,26)27)14-19(11-10-18-7-3-2-4-8-18)31(21)16-22-28-13-12-23(32)29-22/h2-9,12-13,19H,10-11,14-16H2,1H3,(H,28,29,32)
InChIKeyLZNXKRFTOHCOIT-UHFFFAOYSA-N
MW506.55 g/mol
LogP3.75
Rot. Bonds6

About 2-[[6-methyl-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methyl]-1H-pyrimidin-6-one

2-[[6-methyl-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methyl]-1H-pyrimidin-6-one (PubChem CID 178124548) has the molecular formula C24H25F3N4O3S and a molecular weight of 506.55 g/mol. Its IUPAC name is 2-[[6-methyl-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[[6-methyl-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methyl]-1H-pyrimidin-6-one
PubChem CID178124548
Molecular FormulaC24H25F3N4O3S
Molecular Weight506.55 g/mol
Exact Mass506.16
IUPAC Name2-[[6-methyl-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methyl]-1H-pyrimidin-6-one
SMILESCc1cccc2c1CN(S(=O)(=O)C(F)(F)F)CC(CCc1ccccc1)N2Cc1nccc(=O)[nH]1
InChIInChI=1S/C24H25F3N4O3S/c1-17-6-5-9-21-20(17)15-30(35(33,34)24(25,26)27)14-19(11-10-18-7-3-2-4-8-18)31(21)16-22-28-13-12-23(32)29-22/h2-9,12-13,19H,10-11,14-16H2,1H3,(H,28,29,32)
InChIKeyLZNXKRFTOHCOIT-UHFFFAOYSA-N
XLogP3.75
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.55
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-methyl-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[[6-methyl-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methyl]-1H-pyrimidin-6-one (CID 178124548) is 2-[[6-methyl-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[[6-methyl-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[[6-methyl-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methyl]-1H-pyrimidin-6-one is Cc1cccc2c1CN(S(=O)(=O)C(F)(F)F)CC(CCc1ccccc1)N2Cc1nccc(=O)[nH]1.
What is the InChIKey of 2-[[6-methyl-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methyl]-1H-pyrimidin-6-one?
The InChIKey is LZNXKRFTOHCOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N4O3S/c1-17-6-5-9-21-20(17)15-30(35(33,34)24(25,26)27)14-19(11-10-18-7-3-2-4-8-18)31(21)16-22-28-13-12-23(32)29-22/h2-9,12-13,19H,10-11,14-16H2,1H3,(H,28,29,32).
What are the key properties of 2-[[6-methyl-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methyl]-1H-pyrimidin-6-one?
2-[[6-methyl-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methyl]-1H-pyrimidin-6-one has a molecular weight of 506.55 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-methyl-2-(2-phenylethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 178124548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).