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

C23H24N4O3 — CID 136850480

IUPAC2-[(2S)-1-[3-(2-methoxyphenyl)propanoyl]pyrrolidin-2-yl]-4-pyridin-4-yl-1H-pyrimidin-6-one
SMILESCOc1ccccc1CCC(=O)N1CCC[C@H]1c1nc(-c2ccncc2)cc(=O)[nH]1
InChIInChI=1S/C23H24N4O3/c1-30-20-7-3-2-5-17(20)8-9-22(29)27-14-4-6-19(27)23-25-18(15-21(28)26-23)16-10-12-24-13-11-16/h2-3,5,7,10-13,15,19H,4,6,8-9,14H2,1H3,(H,25,26,28)/t19-/m0/s1
InChIKeyIOMLVGMPUSOXND-IBGZPJMESA-N
MW404.47 g/mol
LogP3.14
Rot. Bonds6

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

2-[(2S)-1-[3-(2-methoxyphenyl)propanoyl]pyrrolidin-2-yl]-4-pyridin-4-yl-1H-pyrimidin-6-one (PubChem CID 136850480) has the molecular formula C23H24N4O3 and a molecular weight of 404.47 g/mol. Its IUPAC name is 2-[(2S)-1-[3-(2-methoxyphenyl)propanoyl]pyrrolidin-2-yl]-4-pyridin-4-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(2S)-1-[3-(2-methoxyphenyl)propanoyl]pyrrolidin-2-yl]-4-pyridin-4-yl-1H-pyrimidin-6-one
PubChem CID136850480
Molecular FormulaC23H24N4O3
Molecular Weight404.47 g/mol
Exact Mass404.18
IUPAC Name2-[(2S)-1-[3-(2-methoxyphenyl)propanoyl]pyrrolidin-2-yl]-4-pyridin-4-yl-1H-pyrimidin-6-one
SMILESCOc1ccccc1CCC(=O)N1CCC[C@H]1c1nc(-c2ccncc2)cc(=O)[nH]1
InChIInChI=1S/C23H24N4O3/c1-30-20-7-3-2-5-17(20)8-9-22(29)27-14-4-6-19(27)23-25-18(15-21(28)26-23)16-10-12-24-13-11-16/h2-3,5,7,10-13,15,19H,4,6,8-9,14H2,1H3,(H,25,26,28)/t19-/m0/s1
InChIKeyIOMLVGMPUSOXND-IBGZPJMESA-N
XLogP3.14
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(2-imidazol-1-ylacetyl)pyrrolidin-2-yl]-4-pyridin-4-yl-1H-pyrimidin-6-one
CID 136881461
2-[1-[3-(2-fluorophenyl)propanoyl]piperidin-3-yl]-4-pyridin-4-yl-1H-pyrimidin-6-one
CID 136881215
2-[(2S)-1-(3-phenylpropanoyl)piperidin-2-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one
CID 135963175
2-[(3R)-1-(3-phenylpropanoyl)piperidin-3-yl]-4-pyridin-4-yl-1H-pyrimidin-6-one
CID 136820909
2-[(2-methoxyphenyl)methyl]-4-pyridin-4-yl-1H-pyrimidin-6-one
CID 135494244
2-[1-(3-methoxypropanoyl)pyrrolidin-3-yl]-4-pyridin-4-yl-1H-pyrimidin-6-one
CID 136881616
2-[1-(2-ethoxybenzoyl)pyrrolidin-2-yl]-4-(2-methoxy-3-pyridinyl)-1H-pyrimidin-6-one
CID 136881639
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one;hydrochloride
CID 119631433
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one
CID 24513177
3-[6-[(2S)-1-[3-(2-methoxyphenyl)propanoyl]pyrrolidin-2-yl]-3-pyridinyl]benzamide
CID 92617018
2-[1-[2-(2,5-difluorophenyl)acetyl]piperidin-3-yl]-4-pyridin-4-yl-1H-pyrimidin-6-one
CID 136881217
2-(2-methoxyphenyl)-1-[(2S)-2-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)piperidin-1-yl]ethanone
CID 95850362

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[3-(2-methoxyphenyl)propanoyl]pyrrolidin-2-yl]-4-pyridin-4-yl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(2S)-1-[3-(2-methoxyphenyl)propanoyl]pyrrolidin-2-yl]-4-pyridin-4-yl-1H-pyrimidin-6-one (CID 136850480) is 2-[(2S)-1-[3-(2-methoxyphenyl)propanoyl]pyrrolidin-2-yl]-4-pyridin-4-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(2S)-1-[3-(2-methoxyphenyl)propanoyl]pyrrolidin-2-yl]-4-pyridin-4-yl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(2S)-1-[3-(2-methoxyphenyl)propanoyl]pyrrolidin-2-yl]-4-pyridin-4-yl-1H-pyrimidin-6-one is COc1ccccc1CCC(=O)N1CCC[C@H]1c1nc(-c2ccncc2)cc(=O)[nH]1.
What is the InChIKey of 2-[(2S)-1-[3-(2-methoxyphenyl)propanoyl]pyrrolidin-2-yl]-4-pyridin-4-yl-1H-pyrimidin-6-one?
The InChIKey is IOMLVGMPUSOXND-IBGZPJMESA-N. The full InChI is InChI=1S/C23H24N4O3/c1-30-20-7-3-2-5-17(20)8-9-22(29)27-14-4-6-19(27)23-25-18(15-21(28)26-23)16-10-12-24-13-11-16/h2-3,5,7,10-13,15,19H,4,6,8-9,14H2,1H3,(H,25,26,28)/t19-/m0/s1.
What are the key properties of 2-[(2S)-1-[3-(2-methoxyphenyl)propanoyl]pyrrolidin-2-yl]-4-pyridin-4-yl-1H-pyrimidin-6-one?
2-[(2S)-1-[3-(2-methoxyphenyl)propanoyl]pyrrolidin-2-yl]-4-pyridin-4-yl-1H-pyrimidin-6-one has a molecular weight of 404.47 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[3-(2-methoxyphenyl)propanoyl]pyrrolidin-2-yl]-4-pyridin-4-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 136850480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).