4-[1-[(2,4-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one

C18H23N3O3 — CID 136760185

IUPAC4-[1-[(2,4-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one
SMILESCOc1ccc(CN2CCC(c3cc(=O)[nH]c(C)n3)C2)c(OC)c1
InChIInChI=1S/C18H23N3O3/c1-12-19-16(9-18(22)20-12)13-6-7-21(10-13)11-14-4-5-15(23-2)8-17(14)24-3/h4-5,8-9,13H,6-7,10-11H2,1-3H3,(H,19,20,22)
InChIKeyVOXSDVYQERQEBO-UHFFFAOYSA-N
MW329.40 g/mol
LogP2.09
Rot. Bonds5

About 4-[1-[(2,4-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one

4-[1-[(2,4-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one (PubChem CID 136760185) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is 4-[1-[(2,4-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[1-[(2,4-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one
PubChem CID136760185
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name4-[1-[(2,4-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one
SMILESCOc1ccc(CN2CCC(c3cc(=O)[nH]c(C)n3)C2)c(OC)c1
InChIInChI=1S/C18H23N3O3/c1-12-19-16(9-18(22)20-12)13-6-7-21(10-13)11-14-4-5-15(23-2)8-17(14)24-3/h4-5,8-9,13H,6-7,10-11H2,1-3H3,(H,19,20,22)
InChIKeyVOXSDVYQERQEBO-UHFFFAOYSA-N
XLogP2.09
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2,4-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[1-[(2,4-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one (CID 136760185) is 4-[1-[(2,4-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[1-[(2,4-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[1-[(2,4-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one is COc1ccc(CN2CCC(c3cc(=O)[nH]c(C)n3)C2)c(OC)c1.
What is the InChIKey of 4-[1-[(2,4-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one?
The InChIKey is VOXSDVYQERQEBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-12-19-16(9-18(22)20-12)13-6-7-21(10-13)11-14-4-5-15(23-2)8-17(14)24-3/h4-5,8-9,13H,6-7,10-11H2,1-3H3,(H,19,20,22).
What are the key properties of 4-[1-[(2,4-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one?
4-[1-[(2,4-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one has a molecular weight of 329.40 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(2,4-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136760185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).