5-(1,3-benzodioxol-5-yl)-1-(3-methoxypropyl)pyrido[2,3-d]pyrimidine-2,4-dione

C18H17N3O5 — CID 17160095

IUPAC5-(1,3-benzodioxol-5-yl)-1-(3-methoxypropyl)pyrido[2,3-d]pyrimidine-2,4-dione
SMILESCOCCCn1c(=O)[nH]c(=O)c2c(-c3ccc4c(c3)OCO4)ccnc21
InChIInChI=1S/C18H17N3O5/c1-24-8-2-7-21-16-15(17(22)20-18(21)23)12(5-6-19-16)11-3-4-13-14(9-11)26-10-25-13/h3-6,9H,2,7-8,10H2,1H3,(H,20,22,23)
InChIKeyCPTJSWBUKXWBBB-UHFFFAOYSA-N
MW355.35 g/mol
LogP1.52
Rot. Bonds5

About 5-(1,3-benzodioxol-5-yl)-1-(3-methoxypropyl)pyrido[2,3-d]pyrimidine-2,4-dione

5-(1,3-benzodioxol-5-yl)-1-(3-methoxypropyl)pyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 17160095) has the molecular formula C18H17N3O5 and a molecular weight of 355.35 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-1-(3-methoxypropyl)pyrido[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-1-(3-methoxypropyl)pyrido[2,3-d]pyrimidine-2,4-dione
PubChem CID17160095
Molecular FormulaC18H17N3O5
Molecular Weight355.35 g/mol
Exact Mass355.12
IUPAC Name5-(1,3-benzodioxol-5-yl)-1-(3-methoxypropyl)pyrido[2,3-d]pyrimidine-2,4-dione
SMILESCOCCCn1c(=O)[nH]c(=O)c2c(-c3ccc4c(c3)OCO4)ccnc21
InChIInChI=1S/C18H17N3O5/c1-24-8-2-7-21-16-15(17(22)20-18(21)23)12(5-6-19-16)11-3-4-13-14(9-11)26-10-25-13/h3-6,9H,2,7-8,10H2,1H3,(H,20,22,23)
InChIKeyCPTJSWBUKXWBBB-UHFFFAOYSA-N
XLogP1.52
TPSA95.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-(1,3-benzodioxol-5-yl)-1-[[(2R)-oxolan-2-yl]methyl]pyrido[2,3-d]pyrimidine-2,4-dione
CID 40900457
1-butyl-5-(3,4-dimethoxyphenyl)pyrido[2,3-d]pyrimidine-2,4-dione
CID 17148094
5-(1,3-benzodioxol-5-yl)-1-(2-methoxyethyl)-3H-imidazo[4,5-b]pyrazin-2-one
CID 126469343
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-5-naphthalen-2-ylpyrido[2,3-d]pyrimidine-2,4-dione
CID 66502478
5-(1,3-benzodioxol-5-yl)-2-morpholin-4-yl-3H-pyrido[2,3-d]pyrimidin-4-one
CID 135645683
methyl 7-(1,3-benzodioxol-5-yl)-1-(2-methoxyethyl)-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate
CID 29096443
1-[2-(1,3-benzodioxol-5-yl)-5-(3-methoxypropyl)-3-pyridinyl]-3-methoxyazetidine-3-carboxylic acid
CID 168974819
1-(3-methoxypropyl)-5-(3-nitrophenyl)pyrido[2,3-d]pyrimidin-8-ium-2,4-dione
CID 78578245
5-(4-methoxyphenyl)-1-(3-methoxypropyl)-3H-imidazo[4,5-b]pyrazin-2-one
CID 126475139
7-(3-aminopropyl)-3-(3-methoxypropyl)purine-2,6-dione
CID 82465650
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2,4-dioxo-7-propan-2-yl-1-propylpyrido[2,3-d]pyrimidine-5-carboxamide
CID 55567770
8-(1,3-benzodioxol-5-yl)-5-[3-(dimethylamino)propyl]-[1,3]dioxolo[4,5-g]quinazolin-6-one
CID 23505711

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-1-(3-methoxypropyl)pyrido[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-1-(3-methoxypropyl)pyrido[2,3-d]pyrimidine-2,4-dione (CID 17160095) is 5-(1,3-benzodioxol-5-yl)-1-(3-methoxypropyl)pyrido[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-1-(3-methoxypropyl)pyrido[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-1-(3-methoxypropyl)pyrido[2,3-d]pyrimidine-2,4-dione is COCCCn1c(=O)[nH]c(=O)c2c(-c3ccc4c(c3)OCO4)ccnc21.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-1-(3-methoxypropyl)pyrido[2,3-d]pyrimidine-2,4-dione?
The InChIKey is CPTJSWBUKXWBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O5/c1-24-8-2-7-21-16-15(17(22)20-18(21)23)12(5-6-19-16)11-3-4-13-14(9-11)26-10-25-13/h3-6,9H,2,7-8,10H2,1H3,(H,20,22,23).
What are the key properties of 5-(1,3-benzodioxol-5-yl)-1-(3-methoxypropyl)pyrido[2,3-d]pyrimidine-2,4-dione?
5-(1,3-benzodioxol-5-yl)-1-(3-methoxypropyl)pyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 355.35 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-1-(3-methoxypropyl)pyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 17160095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).