2-[(3R)-1-(3-methoxybenzoyl)pyrrolidin-3-yl]-4-(2-methoxy-3-pyridinyl)-1H-pyrimidin-6-one

C22H22N4O4 — CID 136850305

IUPAC2-[(3R)-1-(3-methoxybenzoyl)pyrrolidin-3-yl]-4-(2-methoxy-3-pyridinyl)-1H-pyrimidin-6-one
SMILESCOc1cccc(C(=O)N2CC[C@@H](c3nc(-c4cccnc4OC)cc(=O)[nH]3)C2)c1
InChIInChI=1S/C22H22N4O4/c1-29-16-6-3-5-14(11-16)22(28)26-10-8-15(13-26)20-24-18(12-19(27)25-20)17-7-4-9-23-21(17)30-2/h3-7,9,11-12,15H,8,10,13H2,1-2H3,(H,24,25,27)/t15-/m1/s1
InChIKeyRADFIRKSZVTACH-OAHLLOKOSA-N
MW406.44 g/mol
LogP2.48
Rot. Bonds5

About 2-[(3R)-1-(3-methoxybenzoyl)pyrrolidin-3-yl]-4-(2-methoxy-3-pyridinyl)-1H-pyrimidin-6-one

2-[(3R)-1-(3-methoxybenzoyl)pyrrolidin-3-yl]-4-(2-methoxy-3-pyridinyl)-1H-pyrimidin-6-one (PubChem CID 136850305) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is 2-[(3R)-1-(3-methoxybenzoyl)pyrrolidin-3-yl]-4-(2-methoxy-3-pyridinyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(3R)-1-(3-methoxybenzoyl)pyrrolidin-3-yl]-4-(2-methoxy-3-pyridinyl)-1H-pyrimidin-6-one
PubChem CID136850305
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC Name2-[(3R)-1-(3-methoxybenzoyl)pyrrolidin-3-yl]-4-(2-methoxy-3-pyridinyl)-1H-pyrimidin-6-one
SMILESCOc1cccc(C(=O)N2CC[C@@H](c3nc(-c4cccnc4OC)cc(=O)[nH]3)C2)c1
InChIInChI=1S/C22H22N4O4/c1-29-16-6-3-5-14(11-16)22(28)26-10-8-15(13-26)20-24-18(12-19(27)25-20)17-7-4-9-23-21(17)30-2/h3-7,9,11-12,15H,8,10,13H2,1-2H3,(H,24,25,27)/t15-/m1/s1
InChIKeyRADFIRKSZVTACH-OAHLLOKOSA-N
XLogP2.48
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(3R)-1-(3-methoxybenzoyl)pyrrolidin-3-yl]-4-(2-methoxy-3-pyridinyl)-1H-pyrimidin-6-one with MolForge

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Related Compounds

2-[(3R)-1-(3,4-difluorobenzoyl)pyrrolidin-3-yl]-4-(2-methoxy-3-pyridinyl)-1H-pyrimidin-6-one
CID 136869681
2-[(3S)-1-(2,5-dimethoxybenzoyl)pyrrolidin-3-yl]-4-(2-methoxy-3-pyridinyl)-1H-pyrimidin-6-one
CID 136735402
2-[(3R)-1-(2-methoxybenzoyl)pyrrolidin-3-yl]-4-(2-methoxy-3-pyridinyl)-1H-pyrimidin-6-one
CID 136850443
2-[(3R)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]-4-(2-methoxy-3-pyridinyl)-1H-pyrimidin-6-one
CID 136869687
2-[1-(2-ethoxybenzoyl)pyrrolidin-3-yl]-4-(2-methoxy-3-pyridinyl)-1H-pyrimidin-6-one
CID 136881771
4-(2-methoxy-3-pyridinyl)-2-[(3S)-1-[2-(4-methylphenyl)acetyl]pyrrolidin-3-yl]-1H-pyrimidin-6-one
CID 136860843
2-[1-[2-(3-chlorophenyl)acetyl]pyrrolidin-3-yl]-4-(2-methoxy-3-pyridinyl)-1H-pyrimidin-6-one
CID 136881783
4-pyridin-2-yl-2-[(3R)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]-1H-pyrimidin-6-one
CID 136735357
2-[(3S)-1-(2-oxo-1H-pyridine-4-carbonyl)pyrrolidin-3-yl]-4-pyridin-2-yl-1H-pyrimidin-6-one
CID 136682322
2-[(3S)-1-(3-fluorobenzoyl)pyrrolidin-3-yl]-4-(2-oxo-1H-pyridin-3-yl)-1H-pyrimidin-6-one
CID 136815683
2-[(3R)-1-(pyridine-3-carbonyl)piperidin-3-yl]-4-pyridin-2-yl-1H-pyrimidin-6-one
CID 136678872
2-[1-(2-methoxypyridine-4-carbonyl)piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one
CID 136881541

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-(3-methoxybenzoyl)pyrrolidin-3-yl]-4-(2-methoxy-3-pyridinyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[(3R)-1-(3-methoxybenzoyl)pyrrolidin-3-yl]-4-(2-methoxy-3-pyridinyl)-1H-pyrimidin-6-one (CID 136850305) is 2-[(3R)-1-(3-methoxybenzoyl)pyrrolidin-3-yl]-4-(2-methoxy-3-pyridinyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(3R)-1-(3-methoxybenzoyl)pyrrolidin-3-yl]-4-(2-methoxy-3-pyridinyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(3R)-1-(3-methoxybenzoyl)pyrrolidin-3-yl]-4-(2-methoxy-3-pyridinyl)-1H-pyrimidin-6-one is COc1cccc(C(=O)N2CC[C@@H](c3nc(-c4cccnc4OC)cc(=O)[nH]3)C2)c1.
What is the InChIKey of 2-[(3R)-1-(3-methoxybenzoyl)pyrrolidin-3-yl]-4-(2-methoxy-3-pyridinyl)-1H-pyrimidin-6-one?
The InChIKey is RADFIRKSZVTACH-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H22N4O4/c1-29-16-6-3-5-14(11-16)22(28)26-10-8-15(13-26)20-24-18(12-19(27)25-20)17-7-4-9-23-21(17)30-2/h3-7,9,11-12,15H,8,10,13H2,1-2H3,(H,24,25,27)/t15-/m1/s1.
What are the key properties of 2-[(3R)-1-(3-methoxybenzoyl)pyrrolidin-3-yl]-4-(2-methoxy-3-pyridinyl)-1H-pyrimidin-6-one?
2-[(3R)-1-(3-methoxybenzoyl)pyrrolidin-3-yl]-4-(2-methoxy-3-pyridinyl)-1H-pyrimidin-6-one has a molecular weight of 406.44 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-(3-methoxybenzoyl)pyrrolidin-3-yl]-4-(2-methoxy-3-pyridinyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136850305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).