3-(1,3-benzodioxol-5-ylmethyl)-N-(3-hydroxy-2-pyridinyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide

C18H14N4O6 — CID 121027619

IUPAC3-(1,3-benzodioxol-5-ylmethyl)-N-(3-hydroxy-2-pyridinyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
SMILESO=C(Nc1ncccc1O)c1c[nH]c(=O)n(Cc2ccc3c(c2)OCO3)c1=O
InChIInChI=1S/C18H14N4O6/c23-12-2-1-5-19-15(12)21-16(24)11-7-20-18(26)22(17(11)25)8-10-3-4-13-14(6-10)28-9-27-13/h1-7,23H,8-9H2,(H,20,26)(H,19,21,24)
InChIKeyNEXUDJZSUBTKPD-UHFFFAOYSA-N
MW382.33 g/mol
LogP0.67
Rot. Bonds4

About 3-(1,3-benzodioxol-5-ylmethyl)-N-(3-hydroxy-2-pyridinyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide

3-(1,3-benzodioxol-5-ylmethyl)-N-(3-hydroxy-2-pyridinyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide (PubChem CID 121027619) has the molecular formula C18H14N4O6 and a molecular weight of 382.33 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethyl)-N-(3-hydroxy-2-pyridinyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethyl)-N-(3-hydroxy-2-pyridinyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
PubChem CID121027619
Molecular FormulaC18H14N4O6
Molecular Weight382.33 g/mol
Exact Mass382.09
IUPAC Name3-(1,3-benzodioxol-5-ylmethyl)-N-(3-hydroxy-2-pyridinyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
SMILESO=C(Nc1ncccc1O)c1c[nH]c(=O)n(Cc2ccc3c(c2)OCO3)c1=O
InChIInChI=1S/C18H14N4O6/c23-12-2-1-5-19-15(12)21-16(24)11-7-20-18(26)22(17(11)25)8-10-3-4-13-14(6-10)28-9-27-13/h1-7,23H,8-9H2,(H,20,26)(H,19,21,24)
InChIKeyNEXUDJZSUBTKPD-UHFFFAOYSA-N
XLogP0.67
TPSA135.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.33
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-(1,3-benzodioxol-5-ylmethyl)-N-(3-hydroxy-2-pyridinyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-N-quinolin-8-yl-1H-pyrimidine-5-carboxamide
CID 121027561
N,3-bis(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027390
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)-2,4-dioxo-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)-1H-pyrimidine-5-carboxamide
CID 121027629
3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-N-(4-phenoxyphenyl)-1H-pyrimidine-5-carboxamide
CID 121027509
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-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-(4-methylpiperazin-1-yl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027513
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-benzyl-2,4-dioxo-N-pyridin-2-yl-1H-pyrimidine-5-carboxamide
CID 121027538
ethyl 4-[[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-1H-pyrimidine-5-carbonyl]amino]benzoate
CID 121027420

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-N-(3-hydroxy-2-pyridinyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-N-(3-hydroxy-2-pyridinyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide (CID 121027619) is 3-(1,3-benzodioxol-5-ylmethyl)-N-(3-hydroxy-2-pyridinyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethyl)-N-(3-hydroxy-2-pyridinyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethyl)-N-(3-hydroxy-2-pyridinyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide is O=C(Nc1ncccc1O)c1c[nH]c(=O)n(Cc2ccc3c(c2)OCO3)c1=O.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethyl)-N-(3-hydroxy-2-pyridinyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide?
The InChIKey is NEXUDJZSUBTKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O6/c23-12-2-1-5-19-15(12)21-16(24)11-7-20-18(26)22(17(11)25)8-10-3-4-13-14(6-10)28-9-27-13/h1-7,23H,8-9H2,(H,20,26)(H,19,21,24).
What are the key properties of 3-(1,3-benzodioxol-5-ylmethyl)-N-(3-hydroxy-2-pyridinyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide?
3-(1,3-benzodioxol-5-ylmethyl)-N-(3-hydroxy-2-pyridinyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide has a molecular weight of 382.33 g/mol, XLogP of 0.67, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethyl)-N-(3-hydroxy-2-pyridinyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 121027619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).