4-[(3R)-1-[(2S)-2-(4-methylphenoxy)propanoyl]pyrrolidin-3-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one

C23H24N4O3 — CID 136860911

IUPAC4-[(3R)-1-[(2S)-2-(4-methylphenoxy)propanoyl]pyrrolidin-3-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one
SMILESCc1ccc(O[C@@H](C)C(=O)N2CC[C@@H](c3cc(=O)[nH]c(-c4ccncc4)n3)C2)cc1
InChIInChI=1S/C23H24N4O3/c1-15-3-5-19(6-4-15)30-16(2)23(29)27-12-9-18(14-27)20-13-21(28)26-22(25-20)17-7-10-24-11-8-17/h3-8,10-11,13,16,18H,9,12,14H2,1-2H3,(H,25,26,28)/t16-,18+/m0/s1
InChIKeyAARNMGCETQATEY-FUHWJXTLSA-N
MW404.47 g/mol
LogP2.92
Rot. Bonds5

About 4-[(3R)-1-[(2S)-2-(4-methylphenoxy)propanoyl]pyrrolidin-3-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one

4-[(3R)-1-[(2S)-2-(4-methylphenoxy)propanoyl]pyrrolidin-3-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one (PubChem CID 136860911) has the molecular formula C23H24N4O3 and a molecular weight of 404.47 g/mol. Its IUPAC name is 4-[(3R)-1-[(2S)-2-(4-methylphenoxy)propanoyl]pyrrolidin-3-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(3R)-1-[(2S)-2-(4-methylphenoxy)propanoyl]pyrrolidin-3-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one
PubChem CID136860911
Molecular FormulaC23H24N4O3
Molecular Weight404.47 g/mol
Exact Mass404.18
IUPAC Name4-[(3R)-1-[(2S)-2-(4-methylphenoxy)propanoyl]pyrrolidin-3-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one
SMILESCc1ccc(O[C@@H](C)C(=O)N2CC[C@@H](c3cc(=O)[nH]c(-c4ccncc4)n3)C2)cc1
InChIInChI=1S/C23H24N4O3/c1-15-3-5-19(6-4-15)30-16(2)23(29)27-12-9-18(14-27)20-13-21(28)26-22(25-20)17-7-10-24-11-8-17/h3-8,10-11,13,16,18H,9,12,14H2,1-2H3,(H,25,26,28)/t16-,18+/m0/s1
InChIKeyAARNMGCETQATEY-FUHWJXTLSA-N
XLogP2.92
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[1-[2-(4-methylphenoxy)propanoyl]pyrrolidin-3-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one
CID 136816097
4-[(3R)-1-[(2R)-2-(4-ethoxyphenoxy)propanoyl]pyrrolidin-3-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one
CID 136735325
4-[(3S)-1-[(2S)-2-(3-fluorophenoxy)propanoyl]pyrrolidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one
CID 136774977
4-[(3R)-1-[2-(3-methoxyphenyl)acetyl]pyrrolidin-3-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one
CID 136850293
2-[1-[2-(4-methylphenoxy)propanoyl]piperidin-4-yl]-4-pyridin-2-yl-1H-pyrimidin-6-one
CID 136881126
4-[(3R)-1-(3-phenylpropanoyl)pyrrolidin-3-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one
CID 136682114
4-[1-[2-(3-fluorophenyl)acetyl]pyrrolidin-3-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one
CID 136816093
1-(3-hydroxypyrrolidin-1-yl)-2-(4-methylphenoxy)propan-1-one
CID 62916587
(2S)-1-[4-(4-hydroxyphenyl)piperidin-1-yl]-2-(4-methylphenoxy)propan-1-one
CID 94596120
1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-(4-methylphenoxy)propan-1-one
CID 115966356
4-[(3R)-1-(2-ethylbutanoyl)pyrrolidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one
CID 136892094
2-(4-methylphenoxy)-1-(4-methylpiperidin-1-yl)propan-1-one
CID 3876890

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-1-[(2S)-2-(4-methylphenoxy)propanoyl]pyrrolidin-3-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(3R)-1-[(2S)-2-(4-methylphenoxy)propanoyl]pyrrolidin-3-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one (CID 136860911) is 4-[(3R)-1-[(2S)-2-(4-methylphenoxy)propanoyl]pyrrolidin-3-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(3R)-1-[(2S)-2-(4-methylphenoxy)propanoyl]pyrrolidin-3-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(3R)-1-[(2S)-2-(4-methylphenoxy)propanoyl]pyrrolidin-3-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one is Cc1ccc(O[C@@H](C)C(=O)N2CC[C@@H](c3cc(=O)[nH]c(-c4ccncc4)n3)C2)cc1.
What is the InChIKey of 4-[(3R)-1-[(2S)-2-(4-methylphenoxy)propanoyl]pyrrolidin-3-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one?
The InChIKey is AARNMGCETQATEY-FUHWJXTLSA-N. The full InChI is InChI=1S/C23H24N4O3/c1-15-3-5-19(6-4-15)30-16(2)23(29)27-12-9-18(14-27)20-13-21(28)26-22(25-20)17-7-10-24-11-8-17/h3-8,10-11,13,16,18H,9,12,14H2,1-2H3,(H,25,26,28)/t16-,18+/m0/s1.
What are the key properties of 4-[(3R)-1-[(2S)-2-(4-methylphenoxy)propanoyl]pyrrolidin-3-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one?
4-[(3R)-1-[(2S)-2-(4-methylphenoxy)propanoyl]pyrrolidin-3-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one has a molecular weight of 404.47 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-1-[(2S)-2-(4-methylphenoxy)propanoyl]pyrrolidin-3-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 136860911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).