4,6-dimethyl-5-[3-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-oxopropyl]-1H-pyrimidin-2-one

C17H26N4O4S — CID 72881915

IUPAC4,6-dimethyl-5-[3-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-oxopropyl]-1H-pyrimidin-2-one
SMILESCc1nc(=O)[nH]c(C)c1CCC(=O)N1C[C@H]2CC[C@@H]1CN(S(C)(=O)=O)C2
InChIInChI=1S/C17H26N4O4S/c1-11-15(12(2)19-17(23)18-11)6-7-16(22)21-9-13-4-5-14(21)10-20(8-13)26(3,24)25/h13-14H,4-10H2,1-3H3,(H,18,19,23)/t13-,14+/m0/s1
InChIKeyQEBGTKAOPIPXPU-UONOGXRCSA-N
MW382.49 g/mol
LogP0.20
Rot. Bonds4

About 4,6-dimethyl-5-[3-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-oxopropyl]-1H-pyrimidin-2-one

4,6-dimethyl-5-[3-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-oxopropyl]-1H-pyrimidin-2-one (PubChem CID 72881915) has the molecular formula C17H26N4O4S and a molecular weight of 382.49 g/mol. Its IUPAC name is 4,6-dimethyl-5-[3-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-oxopropyl]-1H-pyrimidin-2-one.

Molecular Properties

Compound Name4,6-dimethyl-5-[3-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-oxopropyl]-1H-pyrimidin-2-one
PubChem CID72881915
Molecular FormulaC17H26N4O4S
Molecular Weight382.49 g/mol
Exact Mass382.17
IUPAC Name4,6-dimethyl-5-[3-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-oxopropyl]-1H-pyrimidin-2-one
SMILESCc1nc(=O)[nH]c(C)c1CCC(=O)N1C[C@H]2CC[C@@H]1CN(S(C)(=O)=O)C2
InChIInChI=1S/C17H26N4O4S/c1-11-15(12(2)19-17(23)18-11)6-7-16(22)21-9-13-4-5-14(21)10-20(8-13)26(3,24)25/h13-14H,4-10H2,1-3H3,(H,18,19,23)/t13-,14+/m0/s1
InChIKeyQEBGTKAOPIPXPU-UONOGXRCSA-N
XLogP0.20
TPSA103.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-5-[3-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-oxopropyl]-1H-pyrimidin-2-one?
The IUPAC name of 4,6-dimethyl-5-[3-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-oxopropyl]-1H-pyrimidin-2-one (CID 72881915) is 4,6-dimethyl-5-[3-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-oxopropyl]-1H-pyrimidin-2-one.
What is the SMILES notation for 4,6-dimethyl-5-[3-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-oxopropyl]-1H-pyrimidin-2-one?
The canonical SMILES for 4,6-dimethyl-5-[3-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-oxopropyl]-1H-pyrimidin-2-one is Cc1nc(=O)[nH]c(C)c1CCC(=O)N1C[C@H]2CC[C@@H]1CN(S(C)(=O)=O)C2.
What is the InChIKey of 4,6-dimethyl-5-[3-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-oxopropyl]-1H-pyrimidin-2-one?
The InChIKey is QEBGTKAOPIPXPU-UONOGXRCSA-N. The full InChI is InChI=1S/C17H26N4O4S/c1-11-15(12(2)19-17(23)18-11)6-7-16(22)21-9-13-4-5-14(21)10-20(8-13)26(3,24)25/h13-14H,4-10H2,1-3H3,(H,18,19,23)/t13-,14+/m0/s1.
What are the key properties of 4,6-dimethyl-5-[3-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-oxopropyl]-1H-pyrimidin-2-one?
4,6-dimethyl-5-[3-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-oxopropyl]-1H-pyrimidin-2-one has a molecular weight of 382.49 g/mol, XLogP of 0.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-5-[3-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-oxopropyl]-1H-pyrimidin-2-one is sourced from PubChem (CID 72881915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).