methyl N-[4-[[3-(2,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]sulfonyl]phenyl]carbamate

C19H23N5O4S — CID 172906630

IUPACmethyl N-[4-[[3-(2,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]sulfonyl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(S(=O)(=O)N2C3CC2CN(c2cc(C)nc(C)n2)C3)cc1
InChIInChI=1S/C19H23N5O4S/c1-12-8-18(21-13(2)20-12)23-10-15-9-16(11-23)24(15)29(26,27)17-6-4-14(5-7-17)22-19(25)28-3/h4-8,15-16H,9-11H2,1-3H3,(H,22,25)
InChIKeyJPKMVDZISGQGQC-UHFFFAOYSA-N
MW417.49 g/mol
LogP1.92
Rot. Bonds4

About methyl N-[4-[[3-(2,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]sulfonyl]phenyl]carbamate

methyl N-[4-[[3-(2,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]sulfonyl]phenyl]carbamate (PubChem CID 172906630) has the molecular formula C19H23N5O4S and a molecular weight of 417.49 g/mol. Its IUPAC name is methyl N-[4-[[3-(2,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]sulfonyl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[[3-(2,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]sulfonyl]phenyl]carbamate
PubChem CID172906630
Molecular FormulaC19H23N5O4S
Molecular Weight417.49 g/mol
Exact Mass417.15
IUPAC Namemethyl N-[4-[[3-(2,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]sulfonyl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(S(=O)(=O)N2C3CC2CN(c2cc(C)nc(C)n2)C3)cc1
InChIInChI=1S/C19H23N5O4S/c1-12-8-18(21-13(2)20-12)23-10-15-9-16(11-23)24(15)29(26,27)17-6-4-14(5-7-17)22-19(25)28-3/h4-8,15-16H,9-11H2,1-3H3,(H,22,25)
InChIKeyJPKMVDZISGQGQC-UHFFFAOYSA-N
XLogP1.92
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]carbamate
CID 4586210
6-(4-methoxyphenyl)sulfonyl-3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane
CID 172893798
methyl N-[4-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]sulfonylphenyl]carbamate
CID 122258216
[3-(2,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 175650425
N-[4-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]sulfonylphenyl]acetamide
CID 121072447
N-[4-[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylphenyl]acetamide
CID 46268042
methyl N-[4-[3-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]sulfonylphenyl]carbamate
CID 122261153
N-[4-[4-(2-methyl-6-propoxypyrimidin-4-yl)piperazin-1-yl]sulfonylphenyl]acetamide
CID 42474065
1-[3-(2,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-pyridin-3-ylethanone
CID 175648736
methyl N-[4-(4-thiophen-2-ylpiperidin-1-yl)sulfonylphenyl]carbamate
CID 71807064
2,4-dimethyl-6-[3-(triazol-2-yl)azetidin-1-yl]pyrimidine
CID 146079603
methyl N-[4-[(2R)-2-ethylpiperidin-1-yl]sulfonylphenyl]carbamate
CID 40635393

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[3-(2,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]sulfonyl]phenyl]carbamate?
The IUPAC name of methyl N-[4-[[3-(2,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]sulfonyl]phenyl]carbamate (CID 172906630) is methyl N-[4-[[3-(2,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]sulfonyl]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[[3-(2,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]sulfonyl]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[[3-(2,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]sulfonyl]phenyl]carbamate is COC(=O)Nc1ccc(S(=O)(=O)N2C3CC2CN(c2cc(C)nc(C)n2)C3)cc1.
What is the InChIKey of methyl N-[4-[[3-(2,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]sulfonyl]phenyl]carbamate?
The InChIKey is JPKMVDZISGQGQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O4S/c1-12-8-18(21-13(2)20-12)23-10-15-9-16(11-23)24(15)29(26,27)17-6-4-14(5-7-17)22-19(25)28-3/h4-8,15-16H,9-11H2,1-3H3,(H,22,25).
What are the key properties of methyl N-[4-[[3-(2,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]sulfonyl]phenyl]carbamate?
methyl N-[4-[[3-(2,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]sulfonyl]phenyl]carbamate has a molecular weight of 417.49 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[[3-(2,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]sulfonyl]phenyl]carbamate is sourced from PubChem (CID 172906630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).