2-[(2R)-1-[(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidin-2-yl]-5-ethyl-4-methyl-1H-pyrimidin-6-one

C21H29N3O3 — CID 135963652

IUPAC2-[(2R)-1-[(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidin-2-yl]-5-ethyl-4-methyl-1H-pyrimidin-6-one
SMILESCCOc1ccc(CN2CCC[C@@H]2c2nc(C)c(CC)c(=O)[nH]2)cc1OC
InChIInChI=1S/C21H29N3O3/c1-5-16-14(3)22-20(23-21(16)25)17-8-7-11-24(17)13-15-9-10-18(27-6-2)19(12-15)26-4/h9-10,12,17H,5-8,11,13H2,1-4H3,(H,22,23,25)/t17-/m1/s1
InChIKeyIJUXZDGWGKGHDJ-QGZVFWFLSA-N
MW371.48 g/mol
LogP3.39
Rot. Bonds7

About 2-[(2R)-1-[(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidin-2-yl]-5-ethyl-4-methyl-1H-pyrimidin-6-one

2-[(2R)-1-[(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidin-2-yl]-5-ethyl-4-methyl-1H-pyrimidin-6-one (PubChem CID 135963652) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is 2-[(2R)-1-[(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidin-2-yl]-5-ethyl-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(2R)-1-[(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidin-2-yl]-5-ethyl-4-methyl-1H-pyrimidin-6-one
PubChem CID135963652
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Name2-[(2R)-1-[(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidin-2-yl]-5-ethyl-4-methyl-1H-pyrimidin-6-one
SMILESCCOc1ccc(CN2CCC[C@@H]2c2nc(C)c(CC)c(=O)[nH]2)cc1OC
InChIInChI=1S/C21H29N3O3/c1-5-16-14(3)22-20(23-21(16)25)17-8-7-11-24(17)13-15-9-10-18(27-6-2)19(12-15)26-4/h9-10,12,17H,5-8,11,13H2,1-4H3,(H,22,23,25)/t17-/m1/s1
InChIKeyIJUXZDGWGKGHDJ-QGZVFWFLSA-N
XLogP3.39
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-ethyl-4-methyl-2-[(2R)-1-[2-(3,4,5-trimethoxyphenyl)acetyl]pyrrolidin-2-yl]-1H-pyrimidin-6-one
CID 136734982
(1S,10S)-13-[(4-ethoxy-3-methoxyphenyl)methyl]-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
CID 137072594
7-acetyl-2-[1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136796930
5-[(2R)-1-[(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidin-2-yl]-3-propan-2-yl-1,2-oxazole
CID 95056291
2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-2-yl]-5-methoxy-1H-pyrimidin-6-one
CID 138026447
[2-ethoxy-5-[[(2S)-2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]methyl]phenyl]methanol
CID 124981234
2-[(3S)-1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl]-4-ethyl-1H-pyrimidin-6-one
CID 136735017
2-[(2S)-1-[[3-methoxy-4-(2-methoxyethoxy)phenyl]methyl]piperidin-2-yl]-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 98063581
2-methoxy-5-[[(2R)-2-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]benzonitrile
CID 129473785
2-[(2S)-1-[3-(3-ethoxy-1,2-oxazol-5-yl)propanoyl]pyrrolidin-2-yl]-5-ethyl-4-methyl-1H-pyrimidin-6-one
CID 136734978
4-[(3S)-1-[(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 136735331
(1S,13S)-16-[(4-ethoxy-3-methoxyphenyl)methyl]-7-methyl-4,8,9,16-tetrazatetracyclo[11.2.1.03,11.05,9]hexadeca-3(11),4,6-trien-10-one
CID 124827905

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1-[(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidin-2-yl]-5-ethyl-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(2R)-1-[(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidin-2-yl]-5-ethyl-4-methyl-1H-pyrimidin-6-one (CID 135963652) is 2-[(2R)-1-[(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidin-2-yl]-5-ethyl-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(2R)-1-[(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidin-2-yl]-5-ethyl-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(2R)-1-[(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidin-2-yl]-5-ethyl-4-methyl-1H-pyrimidin-6-one is CCOc1ccc(CN2CCC[C@@H]2c2nc(C)c(CC)c(=O)[nH]2)cc1OC.
What is the InChIKey of 2-[(2R)-1-[(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidin-2-yl]-5-ethyl-4-methyl-1H-pyrimidin-6-one?
The InChIKey is IJUXZDGWGKGHDJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-5-16-14(3)22-20(23-21(16)25)17-8-7-11-24(17)13-15-9-10-18(27-6-2)19(12-15)26-4/h9-10,12,17H,5-8,11,13H2,1-4H3,(H,22,23,25)/t17-/m1/s1.
What are the key properties of 2-[(2R)-1-[(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidin-2-yl]-5-ethyl-4-methyl-1H-pyrimidin-6-one?
2-[(2R)-1-[(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidin-2-yl]-5-ethyl-4-methyl-1H-pyrimidin-6-one has a molecular weight of 371.48 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-1-[(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidin-2-yl]-5-ethyl-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135963652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).