6-[[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione

C17H28N4O3 — CID 128989812

IUPAC6-[[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCO[C@H]1C[C@@H](CN2CCCC2)N(Cc2cc(=O)n(C)c(=O)n2C)C1
InChIInChI=1S/C17H28N4O3/c1-18-13(9-16(22)19(2)17(18)23)11-21-12-15(24-3)8-14(21)10-20-6-4-5-7-20/h9,14-15H,4-8,10-12H2,1-3H3/t14-,15-/m0/s1
InChIKeyZNMGPAAILSIONM-GJZGRUSLSA-N
MW336.44 g/mol
LogP-0.23
Rot. Bonds5

About 6-[[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione

6-[[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 128989812) has the molecular formula C17H28N4O3 and a molecular weight of 336.44 g/mol. Its IUPAC name is 6-[[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione
PubChem CID128989812
Molecular FormulaC17H28N4O3
Molecular Weight336.44 g/mol
Exact Mass336.22
IUPAC Name6-[[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCO[C@H]1C[C@@H](CN2CCCC2)N(Cc2cc(=O)n(C)c(=O)n2C)C1
InChIInChI=1S/C17H28N4O3/c1-18-13(9-16(22)19(2)17(18)23)11-21-12-15(24-3)8-14(21)10-20-6-4-5-7-20/h9,14-15H,4-8,10-12H2,1-3H3/t14-,15-/m0/s1
InChIKeyZNMGPAAILSIONM-GJZGRUSLSA-N
XLogP-0.23
TPSA59.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 5-0.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione?
The IUPAC name of 6-[[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione (CID 128989812) is 6-[[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 6-[[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 6-[[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione is CO[C@H]1C[C@@H](CN2CCCC2)N(Cc2cc(=O)n(C)c(=O)n2C)C1.
What is the InChIKey of 6-[[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione?
The InChIKey is ZNMGPAAILSIONM-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H28N4O3/c1-18-13(9-16(22)19(2)17(18)23)11-21-12-15(24-3)8-14(21)10-20-6-4-5-7-20/h9,14-15H,4-8,10-12H2,1-3H3/t14-,15-/m0/s1.
What are the key properties of 6-[[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione?
6-[[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 336.44 g/mol, XLogP of -0.23, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 128989812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).