4-[(3S)-1-[(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one

C19H25N3O3 — CID 136735331

IUPAC4-[(3S)-1-[(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one
SMILESCCOc1ccc(CN2CC[C@H](c3cc(=O)[nH]c(C)n3)C2)cc1OC
InChIInChI=1S/C19H25N3O3/c1-4-25-17-6-5-14(9-18(17)24-3)11-22-8-7-15(12-22)16-10-19(23)21-13(2)20-16/h5-6,9-10,15H,4,7-8,11-12H2,1-3H3,(H,20,21,23)/t15-/m0/s1
InChIKeyXGEAFSRXJRMSFP-HNNXBMFYSA-N
MW343.43 g/mol
LogP2.48
Rot. Bonds6

About 4-[(3S)-1-[(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one

4-[(3S)-1-[(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one (PubChem CID 136735331) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is 4-[(3S)-1-[(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(3S)-1-[(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one
PubChem CID136735331
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Name4-[(3S)-1-[(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one
SMILESCCOc1ccc(CN2CC[C@H](c3cc(=O)[nH]c(C)n3)C2)cc1OC
InChIInChI=1S/C19H25N3O3/c1-4-25-17-6-5-14(9-18(17)24-3)11-22-8-7-15(12-22)16-10-19(23)21-13(2)20-16/h5-6,9-10,15H,4,7-8,11-12H2,1-3H3,(H,20,21,23)/t15-/m0/s1
InChIKeyXGEAFSRXJRMSFP-HNNXBMFYSA-N
XLogP2.48
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(3R)-1-[(3-ethoxy-4-methoxyphenyl)methyl]pyrrolidin-3-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one
CID 136735250
4-[(3R)-1-[(2,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 136763679
4-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one
CID 136765807
4-[(3R)-1-[(6-ethoxy-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 136735285
2-methyl-4-[(3R)-1-[(4-pyrrolidin-1-ylphenyl)methyl]pyrrolidin-3-yl]-1H-pyrimidin-6-one
CID 136763695
2-[1-[(3-ethoxy-4-methoxyphenyl)methyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one
CID 136881578
2-[(3S)-1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl]-4-ethyl-1H-pyrimidin-6-one
CID 136735017
4-[1-[(4-ethoxy-3-methoxyphenyl)methyl]piperidin-4-yl]-1H-pyridin-2-one
CID 138378750
4-[1-[(2-fluoro-5-methoxyphenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 136760213
4-[(3R)-1-[(2-fluoro-5-methoxyphenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 136763677
4-[(3R)-1-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 136763705
2-[1-[(3-ethoxy-4-methoxyphenyl)methyl]pyrrolidin-3-yl]-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 110238010

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-1-[(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(3S)-1-[(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one (CID 136735331) is 4-[(3S)-1-[(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(3S)-1-[(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(3S)-1-[(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one is CCOc1ccc(CN2CC[C@H](c3cc(=O)[nH]c(C)n3)C2)cc1OC.
What is the InChIKey of 4-[(3S)-1-[(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one?
The InChIKey is XGEAFSRXJRMSFP-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-4-25-17-6-5-14(9-18(17)24-3)11-22-8-7-15(12-22)16-10-19(23)21-13(2)20-16/h5-6,9-10,15H,4,7-8,11-12H2,1-3H3,(H,20,21,23)/t15-/m0/s1.
What are the key properties of 4-[(3S)-1-[(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one?
4-[(3S)-1-[(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one has a molecular weight of 343.43 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-1-[(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136735331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).