N-(1,3-benzodioxol-5-yl)-3-(3,4-dimethylphenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide

C20H17N3O5 — CID 5044706

IUPACN-(1,3-benzodioxol-5-yl)-3-(3,4-dimethylphenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
SMILESCc1ccc(-n2c(=O)[nH]cc(C(=O)Nc3ccc4c(c3)OCO4)c2=O)cc1C
InChIInChI=1S/C20H17N3O5/c1-11-3-5-14(7-12(11)2)23-19(25)15(9-21-20(23)26)18(24)22-13-4-6-16-17(8-13)28-10-27-16/h3-9H,10H2,1-2H3,(H,21,26)(H,22,24)
InChIKeyYPWGATKMPLJETN-UHFFFAOYSA-N
MW379.37 g/mol
LogP2.12
Rot. Bonds3

About N-(1,3-benzodioxol-5-yl)-3-(3,4-dimethylphenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide

N-(1,3-benzodioxol-5-yl)-3-(3,4-dimethylphenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide (PubChem CID 5044706) has the molecular formula C20H17N3O5 and a molecular weight of 379.37 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-3-(3,4-dimethylphenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-3-(3,4-dimethylphenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
PubChem CID5044706
Molecular FormulaC20H17N3O5
Molecular Weight379.37 g/mol
Exact Mass379.12
IUPAC NameN-(1,3-benzodioxol-5-yl)-3-(3,4-dimethylphenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
SMILESCc1ccc(-n2c(=O)[nH]cc(C(=O)Nc3ccc4c(c3)OCO4)c2=O)cc1C
InChIInChI=1S/C20H17N3O5/c1-11-3-5-14(7-12(11)2)23-19(25)15(9-21-20(23)26)18(24)22-13-4-6-16-17(8-13)28-10-27-16/h3-9H,10H2,1-2H3,(H,21,26)(H,22,24)
InChIKeyYPWGATKMPLJETN-UHFFFAOYSA-N
XLogP2.12
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-3-(3,4-dimethylphenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-3-(3,4-dimethylphenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide (CID 5044706) is N-(1,3-benzodioxol-5-yl)-3-(3,4-dimethylphenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-3-(3,4-dimethylphenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-3-(3,4-dimethylphenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide is Cc1ccc(-n2c(=O)[nH]cc(C(=O)Nc3ccc4c(c3)OCO4)c2=O)cc1C.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-3-(3,4-dimethylphenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide?
The InChIKey is YPWGATKMPLJETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O5/c1-11-3-5-14(7-12(11)2)23-19(25)15(9-21-20(23)26)18(24)22-13-4-6-16-17(8-13)28-10-27-16/h3-9H,10H2,1-2H3,(H,21,26)(H,22,24).
What are the key properties of N-(1,3-benzodioxol-5-yl)-3-(3,4-dimethylphenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide?
N-(1,3-benzodioxol-5-yl)-3-(3,4-dimethylphenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide has a molecular weight of 379.37 g/mol, XLogP of 2.12, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-3-(3,4-dimethylphenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 5044706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).