2-[[2,3-dihydro-1H-inden-2-yl(methyl)amino]methyl]-3-ethyl-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyrimidin-4-one

C24H34N4O4S — CID 178136634

IUPAC2-[[2,3-dihydro-1H-inden-2-yl(methyl)amino]methyl]-3-ethyl-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyrimidin-4-one
SMILESCCn1c(CN(C)C2Cc3ccccc3C2)ncc(OCC2CCN(S(C)(=O)=O)CC2)c1=O
InChIInChI=1S/C24H34N4O4S/c1-4-28-23(16-26(2)21-13-19-7-5-6-8-20(19)14-21)25-15-22(24(28)29)32-17-18-9-11-27(12-10-18)33(3,30)31/h5-8,15,18,21H,4,9-14,16-17H2,1-3H3
InChIKeyAGUMVUPPRIJSLC-UHFFFAOYSA-N
MW474.63 g/mol
LogP1.91
Rot. Bonds8

About 2-[[2,3-dihydro-1H-inden-2-yl(methyl)amino]methyl]-3-ethyl-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyrimidin-4-one

2-[[2,3-dihydro-1H-inden-2-yl(methyl)amino]methyl]-3-ethyl-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyrimidin-4-one (PubChem CID 178136634) has the molecular formula C24H34N4O4S and a molecular weight of 474.63 g/mol. Its IUPAC name is 2-[[2,3-dihydro-1H-inden-2-yl(methyl)amino]methyl]-3-ethyl-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[2,3-dihydro-1H-inden-2-yl(methyl)amino]methyl]-3-ethyl-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyrimidin-4-one
PubChem CID178136634
Molecular FormulaC24H34N4O4S
Molecular Weight474.63 g/mol
Exact Mass474.23
IUPAC Name2-[[2,3-dihydro-1H-inden-2-yl(methyl)amino]methyl]-3-ethyl-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyrimidin-4-one
SMILESCCn1c(CN(C)C2Cc3ccccc3C2)ncc(OCC2CCN(S(C)(=O)=O)CC2)c1=O
InChIInChI=1S/C24H34N4O4S/c1-4-28-23(16-26(2)21-13-19-7-5-6-8-20(19)14-21)25-15-22(24(28)29)32-17-18-9-11-27(12-10-18)33(3,30)31/h5-8,15,18,21H,4,9-14,16-17H2,1-3H3
InChIKeyAGUMVUPPRIJSLC-UHFFFAOYSA-N
XLogP1.91
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.63
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[2,3-dihydro-1H-inden-2-yl(methyl)amino]methyl]-3-ethyl-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyrimidin-4-one?
The IUPAC name of 2-[[2,3-dihydro-1H-inden-2-yl(methyl)amino]methyl]-3-ethyl-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyrimidin-4-one (CID 178136634) is 2-[[2,3-dihydro-1H-inden-2-yl(methyl)amino]methyl]-3-ethyl-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyrimidin-4-one.
What is the SMILES notation for 2-[[2,3-dihydro-1H-inden-2-yl(methyl)amino]methyl]-3-ethyl-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyrimidin-4-one?
The canonical SMILES for 2-[[2,3-dihydro-1H-inden-2-yl(methyl)amino]methyl]-3-ethyl-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyrimidin-4-one is CCn1c(CN(C)C2Cc3ccccc3C2)ncc(OCC2CCN(S(C)(=O)=O)CC2)c1=O.
What is the InChIKey of 2-[[2,3-dihydro-1H-inden-2-yl(methyl)amino]methyl]-3-ethyl-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyrimidin-4-one?
The InChIKey is AGUMVUPPRIJSLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O4S/c1-4-28-23(16-26(2)21-13-19-7-5-6-8-20(19)14-21)25-15-22(24(28)29)32-17-18-9-11-27(12-10-18)33(3,30)31/h5-8,15,18,21H,4,9-14,16-17H2,1-3H3.
What are the key properties of 2-[[2,3-dihydro-1H-inden-2-yl(methyl)amino]methyl]-3-ethyl-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyrimidin-4-one?
2-[[2,3-dihydro-1H-inden-2-yl(methyl)amino]methyl]-3-ethyl-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyrimidin-4-one has a molecular weight of 474.63 g/mol, XLogP of 1.91, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,3-dihydro-1H-inden-2-yl(methyl)amino]methyl]-3-ethyl-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyrimidin-4-one is sourced from PubChem (CID 178136634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).