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

C17H21N3O2 — CID 136816518

IUPAC4-[1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one
SMILESCOc1cccc(CN2CCC(c3cc(=O)[nH]c(C)n3)C2)c1
InChIInChI=1S/C17H21N3O2/c1-12-18-16(9-17(21)19-12)14-6-7-20(11-14)10-13-4-3-5-15(8-13)22-2/h3-5,8-9,14H,6-7,10-11H2,1-2H3,(H,18,19,21)
InChIKeyPIZJRIXZJITVMN-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.08
Rot. Bonds4

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

4-[1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one (PubChem CID 136816518) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 4-[1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one
PubChem CID136816518
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name4-[1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one
SMILESCOc1cccc(CN2CCC(c3cc(=O)[nH]c(C)n3)C2)c1
InChIInChI=1S/C17H21N3O2/c1-12-18-16(9-17(21)19-12)14-6-7-20(11-14)10-13-4-3-5-15(8-13)22-2/h3-5,8-9,14H,6-7,10-11H2,1-2H3,(H,18,19,21)
InChIKeyPIZJRIXZJITVMN-UHFFFAOYSA-N
XLogP2.08
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one (CID 136816518) is 4-[1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one is COc1cccc(CN2CCC(c3cc(=O)[nH]c(C)n3)C2)c1.
What is the InChIKey of 4-[1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one?
The InChIKey is PIZJRIXZJITVMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-12-18-16(9-17(21)19-12)14-6-7-20(11-14)10-13-4-3-5-15(8-13)22-2/h3-5,8-9,14H,6-7,10-11H2,1-2H3,(H,18,19,21).
What are the key properties of 4-[1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one?
4-[1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one has a molecular weight of 299.37 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136816518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).