3-(1,3-benzodioxol-5-ylmethyl)-5-(pyrrolidine-1-carbonyl)-1H-pyrimidine-2,4-dione

C17H17N3O5 — CID 121027363

IUPAC3-(1,3-benzodioxol-5-ylmethyl)-5-(pyrrolidine-1-carbonyl)-1H-pyrimidine-2,4-dione
SMILESO=C(c1c[nH]c(=O)n(Cc2ccc3c(c2)OCO3)c1=O)N1CCCC1
InChIInChI=1S/C17H17N3O5/c21-15(19-5-1-2-6-19)12-8-18-17(23)20(16(12)22)9-11-3-4-13-14(7-11)25-10-24-13/h3-4,7-8H,1-2,5-6,9-10H2,(H,18,23)
InChIKeyCEPURAUFBUQGCJ-UHFFFAOYSA-N
MW343.34 g/mol
LogP0.55
Rot. Bonds3

About 3-(1,3-benzodioxol-5-ylmethyl)-5-(pyrrolidine-1-carbonyl)-1H-pyrimidine-2,4-dione

3-(1,3-benzodioxol-5-ylmethyl)-5-(pyrrolidine-1-carbonyl)-1H-pyrimidine-2,4-dione (PubChem CID 121027363) has the molecular formula C17H17N3O5 and a molecular weight of 343.34 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethyl)-5-(pyrrolidine-1-carbonyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethyl)-5-(pyrrolidine-1-carbonyl)-1H-pyrimidine-2,4-dione
PubChem CID121027363
Molecular FormulaC17H17N3O5
Molecular Weight343.34 g/mol
Exact Mass343.12
IUPAC Name3-(1,3-benzodioxol-5-ylmethyl)-5-(pyrrolidine-1-carbonyl)-1H-pyrimidine-2,4-dione
SMILESO=C(c1c[nH]c(=O)n(Cc2ccc3c(c2)OCO3)c1=O)N1CCCC1
InChIInChI=1S/C17H17N3O5/c21-15(19-5-1-2-6-19)12-8-18-17(23)20(16(12)22)9-11-3-4-13-14(7-11)25-10-24-13/h3-4,7-8H,1-2,5-6,9-10H2,(H,18,23)
InChIKeyCEPURAUFBUQGCJ-UHFFFAOYSA-N
XLogP0.55
TPSA93.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N,3-bis(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027390
3-(1,3-benzodioxol-5-ylmethyl)-N-(4-methylpiperazin-1-yl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027513
3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-N-(2,2,2-trifluoroethyl)-1H-pyrimidine-5-carboxamide
CID 121027550
3-(1,3-benzodioxol-5-ylmethyl)-N-(3,5-dichlorophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027487
3-(1,3-benzodioxol-5-ylmethyl)-N-(3-methylbutyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027577
3-(1,3-benzodioxol-5-ylmethyl)-N-(3-chloro-4-methylphenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027478
3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-N-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121027396
3-(1,3-benzodioxol-5-ylmethyl)-N-(3-hydroxy-2-pyridinyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027619
3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-N-(4-phenoxyphenyl)-1H-pyrimidine-5-carboxamide
CID 121027509
3-(1,3-benzodioxol-5-ylmethyl)-N-[2-(4-methoxyphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027472
ethyl 4-[[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-1H-pyrimidine-5-carbonyl]amino]benzoate
CID 121027420
3-(1,3-benzodioxol-5-ylmethyl)-N-benzyl-2,4-dioxo-N-pyridin-2-yl-1H-pyrimidine-5-carboxamide
CID 121027538

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-5-(pyrrolidine-1-carbonyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-5-(pyrrolidine-1-carbonyl)-1H-pyrimidine-2,4-dione (CID 121027363) is 3-(1,3-benzodioxol-5-ylmethyl)-5-(pyrrolidine-1-carbonyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethyl)-5-(pyrrolidine-1-carbonyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethyl)-5-(pyrrolidine-1-carbonyl)-1H-pyrimidine-2,4-dione is O=C(c1c[nH]c(=O)n(Cc2ccc3c(c2)OCO3)c1=O)N1CCCC1.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethyl)-5-(pyrrolidine-1-carbonyl)-1H-pyrimidine-2,4-dione?
The InChIKey is CEPURAUFBUQGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O5/c21-15(19-5-1-2-6-19)12-8-18-17(23)20(16(12)22)9-11-3-4-13-14(7-11)25-10-24-13/h3-4,7-8H,1-2,5-6,9-10H2,(H,18,23).
What are the key properties of 3-(1,3-benzodioxol-5-ylmethyl)-5-(pyrrolidine-1-carbonyl)-1H-pyrimidine-2,4-dione?
3-(1,3-benzodioxol-5-ylmethyl)-5-(pyrrolidine-1-carbonyl)-1H-pyrimidine-2,4-dione has a molecular weight of 343.34 g/mol, XLogP of 0.55, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethyl)-5-(pyrrolidine-1-carbonyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 121027363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).