2-[(3S)-1-(2,5-dimethoxybenzoyl)pyrrolidin-3-yl]-4-(2-methoxy-3-pyridinyl)-1H-pyrimidin-6-one

C23H24N4O5 — CID 136735402

IUPAC2-[(3S)-1-(2,5-dimethoxybenzoyl)pyrrolidin-3-yl]-4-(2-methoxy-3-pyridinyl)-1H-pyrimidin-6-one
SMILESCOc1ccc(OC)c(C(=O)N2CC[C@H](c3nc(-c4cccnc4OC)cc(=O)[nH]3)C2)c1
InChIInChI=1S/C23H24N4O5/c1-30-15-6-7-19(31-2)17(11-15)23(29)27-10-8-14(13-27)21-25-18(12-20(28)26-21)16-5-4-9-24-22(16)32-3/h4-7,9,11-12,14H,8,10,13H2,1-3H3,(H,25,26,28)/t14-/m0/s1
InChIKeyBFYMDGHNCWIWSF-AWEZNQCLSA-N
MW436.47 g/mol
LogP2.49
Rot. Bonds6

About 2-[(3S)-1-(2,5-dimethoxybenzoyl)pyrrolidin-3-yl]-4-(2-methoxy-3-pyridinyl)-1H-pyrimidin-6-one

2-[(3S)-1-(2,5-dimethoxybenzoyl)pyrrolidin-3-yl]-4-(2-methoxy-3-pyridinyl)-1H-pyrimidin-6-one (PubChem CID 136735402) has the molecular formula C23H24N4O5 and a molecular weight of 436.47 g/mol. Its IUPAC name is 2-[(3S)-1-(2,5-dimethoxybenzoyl)pyrrolidin-3-yl]-4-(2-methoxy-3-pyridinyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(3S)-1-(2,5-dimethoxybenzoyl)pyrrolidin-3-yl]-4-(2-methoxy-3-pyridinyl)-1H-pyrimidin-6-one
PubChem CID136735402
Molecular FormulaC23H24N4O5
Molecular Weight436.47 g/mol
Exact Mass436.17
IUPAC Name2-[(3S)-1-(2,5-dimethoxybenzoyl)pyrrolidin-3-yl]-4-(2-methoxy-3-pyridinyl)-1H-pyrimidin-6-one
SMILESCOc1ccc(OC)c(C(=O)N2CC[C@H](c3nc(-c4cccnc4OC)cc(=O)[nH]3)C2)c1
InChIInChI=1S/C23H24N4O5/c1-30-15-6-7-19(31-2)17(11-15)23(29)27-10-8-14(13-27)21-25-18(12-20(28)26-21)16-5-4-9-24-22(16)32-3/h4-7,9,11-12,14H,8,10,13H2,1-3H3,(H,25,26,28)/t14-/m0/s1
InChIKeyBFYMDGHNCWIWSF-AWEZNQCLSA-N
XLogP2.49
TPSA106.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(3S)-1-(2,5-dimethoxybenzoyl)pyrrolidin-3-yl]-4-(2-methoxy-3-pyridinyl)-1H-pyrimidin-6-one with MolForge

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Related Compounds

2-[(3R)-1-(2-methoxybenzoyl)pyrrolidin-3-yl]-4-(2-methoxy-3-pyridinyl)-1H-pyrimidin-6-one
CID 136850443
2-[(3R)-1-(3-methoxybenzoyl)pyrrolidin-3-yl]-4-(2-methoxy-3-pyridinyl)-1H-pyrimidin-6-one
CID 136850305
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
2-[(3R)-1-(3,4-difluorobenzoyl)pyrrolidin-3-yl]-4-(2-methoxy-3-pyridinyl)-1H-pyrimidin-6-one
CID 136869681
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-[1-(2-ethoxybenzoyl)pyrrolidin-2-yl]-4-(2-methoxy-3-pyridinyl)-1H-pyrimidin-6-one
CID 136881639
2-[1-(2,4-dimethoxybenzoyl)piperidin-4-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one
CID 136735444
2-[1-(5-chloro-2-methoxybenzoyl)piperidin-4-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one
CID 136735792
2-[1-(2-ethoxypyridine-3-carbonyl)piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one
CID 136881533

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-(2,5-dimethoxybenzoyl)pyrrolidin-3-yl]-4-(2-methoxy-3-pyridinyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[(3S)-1-(2,5-dimethoxybenzoyl)pyrrolidin-3-yl]-4-(2-methoxy-3-pyridinyl)-1H-pyrimidin-6-one (CID 136735402) is 2-[(3S)-1-(2,5-dimethoxybenzoyl)pyrrolidin-3-yl]-4-(2-methoxy-3-pyridinyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(3S)-1-(2,5-dimethoxybenzoyl)pyrrolidin-3-yl]-4-(2-methoxy-3-pyridinyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(3S)-1-(2,5-dimethoxybenzoyl)pyrrolidin-3-yl]-4-(2-methoxy-3-pyridinyl)-1H-pyrimidin-6-one is COc1ccc(OC)c(C(=O)N2CC[C@H](c3nc(-c4cccnc4OC)cc(=O)[nH]3)C2)c1.
What is the InChIKey of 2-[(3S)-1-(2,5-dimethoxybenzoyl)pyrrolidin-3-yl]-4-(2-methoxy-3-pyridinyl)-1H-pyrimidin-6-one?
The InChIKey is BFYMDGHNCWIWSF-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H24N4O5/c1-30-15-6-7-19(31-2)17(11-15)23(29)27-10-8-14(13-27)21-25-18(12-20(28)26-21)16-5-4-9-24-22(16)32-3/h4-7,9,11-12,14H,8,10,13H2,1-3H3,(H,25,26,28)/t14-/m0/s1.
What are the key properties of 2-[(3S)-1-(2,5-dimethoxybenzoyl)pyrrolidin-3-yl]-4-(2-methoxy-3-pyridinyl)-1H-pyrimidin-6-one?
2-[(3S)-1-(2,5-dimethoxybenzoyl)pyrrolidin-3-yl]-4-(2-methoxy-3-pyridinyl)-1H-pyrimidin-6-one has a molecular weight of 436.47 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-(2,5-dimethoxybenzoyl)pyrrolidin-3-yl]-4-(2-methoxy-3-pyridinyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136735402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).