2-[(5-cyclopropyl-1,3-dihydroisoindol-2-yl)methyl]-3-ethyl-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyrimidin-4-one

C25H34N4O4S — CID 178136607

IUPAC2-[(5-cyclopropyl-1,3-dihydroisoindol-2-yl)methyl]-3-ethyl-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyrimidin-4-one
SMILESCCn1c(CN2Cc3ccc(C4CC4)cc3C2)ncc(OCC2CCN(S(C)(=O)=O)CC2)c1=O
InChIInChI=1S/C25H34N4O4S/c1-3-29-24(16-27-14-21-7-6-20(19-4-5-19)12-22(21)15-27)26-13-23(25(29)30)33-17-18-8-10-28(11-9-18)34(2,31)32/h6-7,12-13,18-19H,3-5,8-11,14-17H2,1-2H3
InChIKeyDRPHMMDJWOFQDK-UHFFFAOYSA-N
MW486.64 g/mol
LogP2.71
Rot. Bonds8

About 2-[(5-cyclopropyl-1,3-dihydroisoindol-2-yl)methyl]-3-ethyl-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyrimidin-4-one

2-[(5-cyclopropyl-1,3-dihydroisoindol-2-yl)methyl]-3-ethyl-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyrimidin-4-one (PubChem CID 178136607) has the molecular formula C25H34N4O4S and a molecular weight of 486.64 g/mol. Its IUPAC name is 2-[(5-cyclopropyl-1,3-dihydroisoindol-2-yl)methyl]-3-ethyl-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(5-cyclopropyl-1,3-dihydroisoindol-2-yl)methyl]-3-ethyl-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyrimidin-4-one
PubChem CID178136607
Molecular FormulaC25H34N4O4S
Molecular Weight486.64 g/mol
Exact Mass486.23
IUPAC Name2-[(5-cyclopropyl-1,3-dihydroisoindol-2-yl)methyl]-3-ethyl-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyrimidin-4-one
SMILESCCn1c(CN2Cc3ccc(C4CC4)cc3C2)ncc(OCC2CCN(S(C)(=O)=O)CC2)c1=O
InChIInChI=1S/C25H34N4O4S/c1-3-29-24(16-27-14-21-7-6-20(19-4-5-19)12-22(21)15-27)26-13-23(25(29)30)33-17-18-8-10-28(11-9-18)34(2,31)32/h6-7,12-13,18-19H,3-5,8-11,14-17H2,1-2H3
InChIKeyDRPHMMDJWOFQDK-UHFFFAOYSA-N
XLogP2.71
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.64
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyclopropyl-1,3-dihydroisoindol-2-yl)methyl]-3-ethyl-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyrimidin-4-one?
The IUPAC name of 2-[(5-cyclopropyl-1,3-dihydroisoindol-2-yl)methyl]-3-ethyl-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyrimidin-4-one (CID 178136607) is 2-[(5-cyclopropyl-1,3-dihydroisoindol-2-yl)methyl]-3-ethyl-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyrimidin-4-one.
What is the SMILES notation for 2-[(5-cyclopropyl-1,3-dihydroisoindol-2-yl)methyl]-3-ethyl-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyrimidin-4-one?
The canonical SMILES for 2-[(5-cyclopropyl-1,3-dihydroisoindol-2-yl)methyl]-3-ethyl-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyrimidin-4-one is CCn1c(CN2Cc3ccc(C4CC4)cc3C2)ncc(OCC2CCN(S(C)(=O)=O)CC2)c1=O.
What is the InChIKey of 2-[(5-cyclopropyl-1,3-dihydroisoindol-2-yl)methyl]-3-ethyl-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyrimidin-4-one?
The InChIKey is DRPHMMDJWOFQDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O4S/c1-3-29-24(16-27-14-21-7-6-20(19-4-5-19)12-22(21)15-27)26-13-23(25(29)30)33-17-18-8-10-28(11-9-18)34(2,31)32/h6-7,12-13,18-19H,3-5,8-11,14-17H2,1-2H3.
What are the key properties of 2-[(5-cyclopropyl-1,3-dihydroisoindol-2-yl)methyl]-3-ethyl-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyrimidin-4-one?
2-[(5-cyclopropyl-1,3-dihydroisoindol-2-yl)methyl]-3-ethyl-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyrimidin-4-one has a molecular weight of 486.64 g/mol, XLogP of 2.71, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyclopropyl-1,3-dihydroisoindol-2-yl)methyl]-3-ethyl-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyrimidin-4-one is sourced from PubChem (CID 178136607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).