5-[3-(propoxymethyl)pyrrolidine-1-carbonyl]-2-pyridin-3-yl-1H-pyrimidin-6-one

C18H22N4O3 — CID 72903291

IUPAC5-[3-(propoxymethyl)pyrrolidine-1-carbonyl]-2-pyridin-3-yl-1H-pyrimidin-6-one
SMILESCCCOCC1CCN(C(=O)c2cnc(-c3cccnc3)[nH]c2=O)C1
InChIInChI=1S/C18H22N4O3/c1-2-8-25-12-13-5-7-22(11-13)18(24)15-10-20-16(21-17(15)23)14-4-3-6-19-9-14/h3-4,6,9-10,13H,2,5,7-8,11-12H2,1H3,(H,20,21,23)
InChIKeySJRHXKRVHUUGHI-UHFFFAOYSA-N
MW342.40 g/mol
LogP1.72
Rot. Bonds6

About 5-[3-(propoxymethyl)pyrrolidine-1-carbonyl]-2-pyridin-3-yl-1H-pyrimidin-6-one

5-[3-(propoxymethyl)pyrrolidine-1-carbonyl]-2-pyridin-3-yl-1H-pyrimidin-6-one (PubChem CID 72903291) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is 5-[3-(propoxymethyl)pyrrolidine-1-carbonyl]-2-pyridin-3-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[3-(propoxymethyl)pyrrolidine-1-carbonyl]-2-pyridin-3-yl-1H-pyrimidin-6-one
PubChem CID72903291
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name5-[3-(propoxymethyl)pyrrolidine-1-carbonyl]-2-pyridin-3-yl-1H-pyrimidin-6-one
SMILESCCCOCC1CCN(C(=O)c2cnc(-c3cccnc3)[nH]c2=O)C1
InChIInChI=1S/C18H22N4O3/c1-2-8-25-12-13-5-7-22(11-13)18(24)15-10-20-16(21-17(15)23)14-4-3-6-19-9-14/h3-4,6,9-10,13H,2,5,7-8,11-12H2,1H3,(H,20,21,23)
InChIKeySJRHXKRVHUUGHI-UHFFFAOYSA-N
XLogP1.72
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-Imino-5-oxo-1-(3-pyridinylmethyl)-N-(tetrahydro-2-furanylmethyl)-1,5-dihydro-2H-dipyrido(1,2-A:2,3-D)pyrimidine-3-carboxamide
CID 646508
2-Imino-10-methyl-5-oxo-1-(3-pyridinylmethyl)-N-(tetrahydro-2-furanylmet hyl)-1,5-dihydro-2H-dipyrido[1,2-A:2,3-D]pyrimidine-3-carboxamide
CID 652081
1-Ethyl-2-imino-8-methyl-10-oxo-1,10-dihydro-2H-1,9,10a-triaza-anthracene-3-carboxylic acid (pyridin-3-ylmethyl)-amide
CID 651452
2-Imino-8-methyl-10-oxo-1-(tetrahydro-furan-2-ylmethyl)-1,10-dihydro-2H-1,9,10a-triaza-anthracene-3-carboxylic acid (pyridin-3-ylmethyl)-amide
CID 3151315
1-(3-Ethoxypropyl)-2-imino-5-oxo-N-(3-pyridinylmethyl)-1,5-dihydro-2H-dipyrido(1,2-A:2,3-D)pyrimidine-3-carboxamide
CID 2927414
2-Imino-10-methyl-5-oxo-1-(3-pyridinylmethyl)-1,5-dihydro-2H-dipyrido(1,2-A:2,3-D)pyrimidine-3-carboxamide
CID 1039968
2-Imino-1-isopropyl-5-oxo-N-(3-pyridinylmethyl)-1,5-dihydro-2H-dipyrido[1,2-A:2,3-D]pyrimidine-3-carboxamide
CID 1080193
5-oxo-N-(pyridin-3-ylmethyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 3238725
2-Imino-8-methyl-10-oxo-1-pyridin-3-ylmethyl-1,10-dihydro-2H-1,9,10a-triaza-anthracene-3-carboxylic acid butylamide
CID 3468808
1-butyl-2-imino-10-methyl-5-oxo-N-(3-pyridinylmethyl)-1,5-dihydro-2H-dipyrido[1,2-a:2,3-d]pyrimidine-3-carboxamide
CID 5235887
1-Allyl-2-imino-5-oxo-N-(3-pyridinylmethyl)-1,5-dihydro-2H-dipyrido(1,2-A:2,3-D)pyrimidine-3-carboxamide
CID 1077385
1-Allyl-2-imino-10-methyl-5-oxo-N-(3-pyridinylmethyl)-1,5-dihydro-2H-dipyrido(1,2-A:2,3-D)pyrimidine-3-carboxamide
CID 1077386

Frequently Asked Questions

What is the IUPAC name of 5-[3-(propoxymethyl)pyrrolidine-1-carbonyl]-2-pyridin-3-yl-1H-pyrimidin-6-one?
The IUPAC name of 5-[3-(propoxymethyl)pyrrolidine-1-carbonyl]-2-pyridin-3-yl-1H-pyrimidin-6-one (CID 72903291) is 5-[3-(propoxymethyl)pyrrolidine-1-carbonyl]-2-pyridin-3-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[3-(propoxymethyl)pyrrolidine-1-carbonyl]-2-pyridin-3-yl-1H-pyrimidin-6-one?
The canonical SMILES for 5-[3-(propoxymethyl)pyrrolidine-1-carbonyl]-2-pyridin-3-yl-1H-pyrimidin-6-one is CCCOCC1CCN(C(=O)c2cnc(-c3cccnc3)[nH]c2=O)C1.
What is the InChIKey of 5-[3-(propoxymethyl)pyrrolidine-1-carbonyl]-2-pyridin-3-yl-1H-pyrimidin-6-one?
The InChIKey is SJRHXKRVHUUGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-2-8-25-12-13-5-7-22(11-13)18(24)15-10-20-16(21-17(15)23)14-4-3-6-19-9-14/h3-4,6,9-10,13H,2,5,7-8,11-12H2,1H3,(H,20,21,23).
What are the key properties of 5-[3-(propoxymethyl)pyrrolidine-1-carbonyl]-2-pyridin-3-yl-1H-pyrimidin-6-one?
5-[3-(propoxymethyl)pyrrolidine-1-carbonyl]-2-pyridin-3-yl-1H-pyrimidin-6-one has a molecular weight of 342.40 g/mol, XLogP of 1.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(propoxymethyl)pyrrolidine-1-carbonyl]-2-pyridin-3-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 72903291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).