4-cyclobutyl-6-[[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]methoxy]pyrimidine

C20H29N5O3S — CID 134161388

IUPAC4-cyclobutyl-6-[[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]methoxy]pyrimidine
SMILESCc1nn(C)c(C)c1S(=O)(=O)N1CCC(COc2cc(C3CCC3)ncn2)CC1
InChIInChI=1S/C20H29N5O3S/c1-14-20(15(2)24(3)23-14)29(26,27)25-9-7-16(8-10-25)12-28-19-11-18(21-13-22-19)17-5-4-6-17/h11,13,16-17H,4-10,12H2,1-3H3
InChIKeyKRCMDUWMOHDAOR-UHFFFAOYSA-N
MW419.55 g/mol
LogP2.57
Rot. Bonds6

About 4-cyclobutyl-6-[[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]methoxy]pyrimidine

4-cyclobutyl-6-[[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]methoxy]pyrimidine (PubChem CID 134161388) has the molecular formula C20H29N5O3S and a molecular weight of 419.55 g/mol. Its IUPAC name is 4-cyclobutyl-6-[[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]methoxy]pyrimidine.

Molecular Properties

Compound Name4-cyclobutyl-6-[[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]methoxy]pyrimidine
PubChem CID134161388
Molecular FormulaC20H29N5O3S
Molecular Weight419.55 g/mol
Exact Mass419.20
IUPAC Name4-cyclobutyl-6-[[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]methoxy]pyrimidine
SMILESCc1nn(C)c(C)c1S(=O)(=O)N1CCC(COc2cc(C3CCC3)ncn2)CC1
InChIInChI=1S/C20H29N5O3S/c1-14-20(15(2)24(3)23-14)29(26,27)25-9-7-16(8-10-25)12-28-19-11-18(21-13-22-19)17-5-4-6-17/h11,13,16-17H,4-10,12H2,1-3H3
InChIKeyKRCMDUWMOHDAOR-UHFFFAOYSA-N
XLogP2.57
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-cyclobutyl-6-[[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]methoxy]pyrimidine?
The IUPAC name of 4-cyclobutyl-6-[[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]methoxy]pyrimidine (CID 134161388) is 4-cyclobutyl-6-[[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]methoxy]pyrimidine.
What is the SMILES notation for 4-cyclobutyl-6-[[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]methoxy]pyrimidine?
The canonical SMILES for 4-cyclobutyl-6-[[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]methoxy]pyrimidine is Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(COc2cc(C3CCC3)ncn2)CC1.
What is the InChIKey of 4-cyclobutyl-6-[[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]methoxy]pyrimidine?
The InChIKey is KRCMDUWMOHDAOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O3S/c1-14-20(15(2)24(3)23-14)29(26,27)25-9-7-16(8-10-25)12-28-19-11-18(21-13-22-19)17-5-4-6-17/h11,13,16-17H,4-10,12H2,1-3H3.
What are the key properties of 4-cyclobutyl-6-[[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]methoxy]pyrimidine?
4-cyclobutyl-6-[[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]methoxy]pyrimidine has a molecular weight of 419.55 g/mol, XLogP of 2.57, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclobutyl-6-[[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]methoxy]pyrimidine is sourced from PubChem (CID 134161388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).