2-[(3S)-1-[2-(2,6-dimethoxyphenoxy)acetyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one

C23H24N4O5 — CID 136850440

IUPAC2-[(3S)-1-[2-(2,6-dimethoxyphenoxy)acetyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one
SMILESCOc1cccc(OC)c1OCC(=O)N1CC[C@H](c2nc(-c3cccnc3)cc(=O)[nH]2)C1
InChIInChI=1S/C23H24N4O5/c1-30-18-6-3-7-19(31-2)22(18)32-14-21(29)27-10-8-16(13-27)23-25-17(11-20(28)26-23)15-5-4-9-24-12-15/h3-7,9,11-12,16H,8,10,13-14H2,1-2H3,(H,25,26,28)/t16-/m0/s1
InChIKeyQOZYYKJZCJJNRN-INIZCTEOSA-N
MW436.47 g/mol
LogP2.24
Rot. Bonds7

About 2-[(3S)-1-[2-(2,6-dimethoxyphenoxy)acetyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one

2-[(3S)-1-[2-(2,6-dimethoxyphenoxy)acetyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one (PubChem CID 136850440) has the molecular formula C23H24N4O5 and a molecular weight of 436.47 g/mol. Its IUPAC name is 2-[(3S)-1-[2-(2,6-dimethoxyphenoxy)acetyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(3S)-1-[2-(2,6-dimethoxyphenoxy)acetyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one
PubChem CID136850440
Molecular FormulaC23H24N4O5
Molecular Weight436.47 g/mol
Exact Mass436.17
IUPAC Name2-[(3S)-1-[2-(2,6-dimethoxyphenoxy)acetyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one
SMILESCOc1cccc(OC)c1OCC(=O)N1CC[C@H](c2nc(-c3cccnc3)cc(=O)[nH]2)C1
InChIInChI=1S/C23H24N4O5/c1-30-18-6-3-7-19(31-2)22(18)32-14-21(29)27-10-8-16(13-27)23-25-17(11-20(28)26-23)15-5-4-9-24-12-15/h3-7,9,11-12,16H,8,10,13-14H2,1-2H3,(H,25,26,28)/t16-/m0/s1
InChIKeyQOZYYKJZCJJNRN-INIZCTEOSA-N
XLogP2.24
TPSA106.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[1-[2-(4-methoxyphenyl)acetyl]piperidin-4-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one
CID 136816133
2-[(3S)-1-[2-(4-methylpyrazol-1-yl)acetyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one
CID 136763573
2-[(3R)-1-[2-(4-methylsulfonylphenyl)acetyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one
CID 136850813
2-[(3S)-1-[(1R,3R)-3-methoxycyclohexanecarbonyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one
CID 136673800
2-[1-[(3-ethoxy-4-methoxyphenyl)methyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one
CID 136881578
4-pyridin-3-yl-2-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]-1H-pyrimidin-6-one
CID 136816113
2-[(3S)-1-(1-methylpyrazole-3-carbonyl)pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one
CID 136764031
2-[1-(cyclohexanecarbonyl)piperidin-4-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one
CID 136681608
2-[(3S)-1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one
CID 136869698
4-ethyl-2-[1-[2-(2-methoxyphenoxy)acetyl]piperidin-3-yl]-1H-pyrimidin-6-one
CID 136707435
2-[1-(3-methoxypropanoyl)pyrrolidin-3-yl]-4-pyridin-4-yl-1H-pyrimidin-6-one
CID 136881616
4-pyridin-2-yl-2-[(3R)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]-1H-pyrimidin-6-one
CID 136735357

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[2-(2,6-dimethoxyphenoxy)acetyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(3S)-1-[2-(2,6-dimethoxyphenoxy)acetyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one (CID 136850440) is 2-[(3S)-1-[2-(2,6-dimethoxyphenoxy)acetyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(3S)-1-[2-(2,6-dimethoxyphenoxy)acetyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(3S)-1-[2-(2,6-dimethoxyphenoxy)acetyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one is COc1cccc(OC)c1OCC(=O)N1CC[C@H](c2nc(-c3cccnc3)cc(=O)[nH]2)C1.
What is the InChIKey of 2-[(3S)-1-[2-(2,6-dimethoxyphenoxy)acetyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one?
The InChIKey is QOZYYKJZCJJNRN-INIZCTEOSA-N. The full InChI is InChI=1S/C23H24N4O5/c1-30-18-6-3-7-19(31-2)22(18)32-14-21(29)27-10-8-16(13-27)23-25-17(11-20(28)26-23)15-5-4-9-24-12-15/h3-7,9,11-12,16H,8,10,13-14H2,1-2H3,(H,25,26,28)/t16-/m0/s1.
What are the key properties of 2-[(3S)-1-[2-(2,6-dimethoxyphenoxy)acetyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one?
2-[(3S)-1-[2-(2,6-dimethoxyphenoxy)acetyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one has a molecular weight of 436.47 g/mol, XLogP of 2.24, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[2-(2,6-dimethoxyphenoxy)acetyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 136850440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).