(1R,6S)-9-methyl-3-(2-methyl-5-methylsulfonylpyrimidin-4-yl)-3,9-diazabicyclo[4.2.1]nonane

C14H22N4O2S — CID 72918671

IUPAC(1R,6S)-9-methyl-3-(2-methyl-5-methylsulfonylpyrimidin-4-yl)-3,9-diazabicyclo[4.2.1]nonane
SMILESCc1ncc(S(C)(=O)=O)c(N2CC[C@@H]3CC[C@H](C2)N3C)n1
InChIInChI=1S/C14H22N4O2S/c1-10-15-8-13(21(3,19)20)14(16-10)18-7-6-11-4-5-12(9-18)17(11)2/h8,11-12H,4-7,9H2,1-3H3/t11-,12+/m0/s1
InChIKeyCYTURCXKBKEQSK-NWDGAFQWSA-N
MW310.42 g/mol
LogP0.86
Rot. Bonds2

About (1R,6S)-9-methyl-3-(2-methyl-5-methylsulfonylpyrimidin-4-yl)-3,9-diazabicyclo[4.2.1]nonane

(1R,6S)-9-methyl-3-(2-methyl-5-methylsulfonylpyrimidin-4-yl)-3,9-diazabicyclo[4.2.1]nonane (PubChem CID 72918671) has the molecular formula C14H22N4O2S and a molecular weight of 310.42 g/mol. Its IUPAC name is (1R,6S)-9-methyl-3-(2-methyl-5-methylsulfonylpyrimidin-4-yl)-3,9-diazabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name(1R,6S)-9-methyl-3-(2-methyl-5-methylsulfonylpyrimidin-4-yl)-3,9-diazabicyclo[4.2.1]nonane
PubChem CID72918671
Molecular FormulaC14H22N4O2S
Molecular Weight310.42 g/mol
Exact Mass310.15
IUPAC Name(1R,6S)-9-methyl-3-(2-methyl-5-methylsulfonylpyrimidin-4-yl)-3,9-diazabicyclo[4.2.1]nonane
SMILESCc1ncc(S(C)(=O)=O)c(N2CC[C@@H]3CC[C@H](C2)N3C)n1
InChIInChI=1S/C14H22N4O2S/c1-10-15-8-13(21(3,19)20)14(16-10)18-7-6-11-4-5-12(9-18)17(11)2/h8,11-12H,4-7,9H2,1-3H3/t11-,12+/m0/s1
InChIKeyCYTURCXKBKEQSK-NWDGAFQWSA-N
XLogP0.86
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1R,6S)-9-methyl-3-(2-methyl-5-methylsulfonylpyrimidin-4-yl)-3,9-diazabicyclo[4.2.1]nonane?
The IUPAC name of (1R,6S)-9-methyl-3-(2-methyl-5-methylsulfonylpyrimidin-4-yl)-3,9-diazabicyclo[4.2.1]nonane (CID 72918671) is (1R,6S)-9-methyl-3-(2-methyl-5-methylsulfonylpyrimidin-4-yl)-3,9-diazabicyclo[4.2.1]nonane.
What is the SMILES notation for (1R,6S)-9-methyl-3-(2-methyl-5-methylsulfonylpyrimidin-4-yl)-3,9-diazabicyclo[4.2.1]nonane?
The canonical SMILES for (1R,6S)-9-methyl-3-(2-methyl-5-methylsulfonylpyrimidin-4-yl)-3,9-diazabicyclo[4.2.1]nonane is Cc1ncc(S(C)(=O)=O)c(N2CC[C@@H]3CC[C@H](C2)N3C)n1.
What is the InChIKey of (1R,6S)-9-methyl-3-(2-methyl-5-methylsulfonylpyrimidin-4-yl)-3,9-diazabicyclo[4.2.1]nonane?
The InChIKey is CYTURCXKBKEQSK-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H22N4O2S/c1-10-15-8-13(21(3,19)20)14(16-10)18-7-6-11-4-5-12(9-18)17(11)2/h8,11-12H,4-7,9H2,1-3H3/t11-,12+/m0/s1.
What are the key properties of (1R,6S)-9-methyl-3-(2-methyl-5-methylsulfonylpyrimidin-4-yl)-3,9-diazabicyclo[4.2.1]nonane?
(1R,6S)-9-methyl-3-(2-methyl-5-methylsulfonylpyrimidin-4-yl)-3,9-diazabicyclo[4.2.1]nonane has a molecular weight of 310.42 g/mol, XLogP of 0.86, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-9-methyl-3-(2-methyl-5-methylsulfonylpyrimidin-4-yl)-3,9-diazabicyclo[4.2.1]nonane is sourced from PubChem (CID 72918671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).