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

C20H26N4O — CID 136763695

IUPAC2-methyl-4-[(3R)-1-[(4-pyrrolidin-1-ylphenyl)methyl]pyrrolidin-3-yl]-1H-pyrimidin-6-one
SMILESCc1nc([C@@H]2CCN(Cc3ccc(N4CCCC4)cc3)C2)cc(=O)[nH]1
InChIInChI=1S/C20H26N4O/c1-15-21-19(12-20(25)22-15)17-8-11-23(14-17)13-16-4-6-18(7-5-16)24-9-2-3-10-24/h4-7,12,17H,2-3,8-11,13-14H2,1H3,(H,21,22,25)/t17-/m1/s1
InChIKeyVGSIMGXMMCTGGC-QGZVFWFLSA-N
MW338.45 g/mol
LogP2.67
Rot. Bonds4

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

2-methyl-4-[(3R)-1-[(4-pyrrolidin-1-ylphenyl)methyl]pyrrolidin-3-yl]-1H-pyrimidin-6-one (PubChem CID 136763695) has the molecular formula C20H26N4O and a molecular weight of 338.45 g/mol. Its IUPAC name is 2-methyl-4-[(3R)-1-[(4-pyrrolidin-1-ylphenyl)methyl]pyrrolidin-3-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-methyl-4-[(3R)-1-[(4-pyrrolidin-1-ylphenyl)methyl]pyrrolidin-3-yl]-1H-pyrimidin-6-one
PubChem CID136763695
Molecular FormulaC20H26N4O
Molecular Weight338.45 g/mol
Exact Mass338.21
IUPAC Name2-methyl-4-[(3R)-1-[(4-pyrrolidin-1-ylphenyl)methyl]pyrrolidin-3-yl]-1H-pyrimidin-6-one
SMILESCc1nc([C@@H]2CCN(Cc3ccc(N4CCCC4)cc3)C2)cc(=O)[nH]1
InChIInChI=1S/C20H26N4O/c1-15-21-19(12-20(25)22-15)17-8-11-23(14-17)13-16-4-6-18(7-5-16)24-9-2-3-10-24/h4-7,12,17H,2-3,8-11,13-14H2,1H3,(H,21,22,25)/t17-/m1/s1
InChIKeyVGSIMGXMMCTGGC-QGZVFWFLSA-N
XLogP2.67
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

4-[(3S)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]-2-pyrrolidin-1-yl-1H-pyrimidin-6-one
CID 136681420
2-methyl-4-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1H-pyrimidin-6-one
CID 136715602
4-[1-[(2,3-dichlorophenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 136760193
4-[(3R)-1-[(4-cyclopentyloxyphenyl)methyl]piperidin-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 136706417
4-[(3S)-1-[(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 136735331
2-methyl-4-[(3S)-1-[(4-pyridin-2-ylphenyl)methyl]piperidin-3-yl]-1H-pyrimidin-6-one
CID 136782782
2-methyl-4-[1-[(6-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-1H-pyrimidin-6-one
CID 136816521
4-[(3S)-1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 136782824
4-[(3R)-1-[(2,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 136763679
4-[(3R)-1-[(2-fluoro-5-methoxyphenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 136763677
4-[1-[(2-fluoro-5-methoxyphenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 136760213
2-methyl-4-[(3R)-1-[(6-methyl-2-pyridinyl)methyl]piperidin-3-yl]-1H-pyrimidin-6-one
CID 136706476

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(3R)-1-[(4-pyrrolidin-1-ylphenyl)methyl]pyrrolidin-3-yl]-1H-pyrimidin-6-one?
The IUPAC name of 2-methyl-4-[(3R)-1-[(4-pyrrolidin-1-ylphenyl)methyl]pyrrolidin-3-yl]-1H-pyrimidin-6-one (CID 136763695) is 2-methyl-4-[(3R)-1-[(4-pyrrolidin-1-ylphenyl)methyl]pyrrolidin-3-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-methyl-4-[(3R)-1-[(4-pyrrolidin-1-ylphenyl)methyl]pyrrolidin-3-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-methyl-4-[(3R)-1-[(4-pyrrolidin-1-ylphenyl)methyl]pyrrolidin-3-yl]-1H-pyrimidin-6-one is Cc1nc([C@@H]2CCN(Cc3ccc(N4CCCC4)cc3)C2)cc(=O)[nH]1.
What is the InChIKey of 2-methyl-4-[(3R)-1-[(4-pyrrolidin-1-ylphenyl)methyl]pyrrolidin-3-yl]-1H-pyrimidin-6-one?
The InChIKey is VGSIMGXMMCTGGC-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H26N4O/c1-15-21-19(12-20(25)22-15)17-8-11-23(14-17)13-16-4-6-18(7-5-16)24-9-2-3-10-24/h4-7,12,17H,2-3,8-11,13-14H2,1H3,(H,21,22,25)/t17-/m1/s1.
What are the key properties of 2-methyl-4-[(3R)-1-[(4-pyrrolidin-1-ylphenyl)methyl]pyrrolidin-3-yl]-1H-pyrimidin-6-one?
2-methyl-4-[(3R)-1-[(4-pyrrolidin-1-ylphenyl)methyl]pyrrolidin-3-yl]-1H-pyrimidin-6-one has a molecular weight of 338.45 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(3R)-1-[(4-pyrrolidin-1-ylphenyl)methyl]pyrrolidin-3-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136763695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).