3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1H-pyrimidine-5-carboxamide

C22H18F3N3O6 — CID 121027574

IUPAC3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1H-pyrimidine-5-carboxamide
SMILESO=C(NCCOc1cccc(C(F)(F)F)c1)c1c[nH]c(=O)n(Cc2ccc3c(c2)OCO3)c1=O
InChIInChI=1S/C22H18F3N3O6/c23-22(24,25)14-2-1-3-15(9-14)32-7-6-26-19(29)16-10-27-21(31)28(20(16)30)11-13-4-5-17-18(8-13)34-12-33-17/h1-5,8-10H,6-7,11-12H2,(H,26,29)(H,27,31)
InChIKeyYWHUPNHKKLTZBS-UHFFFAOYSA-N
MW477.40 g/mol
LogP2.14
Rot. Bonds7

About 3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1H-pyrimidine-5-carboxamide

3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1H-pyrimidine-5-carboxamide (PubChem CID 121027574) has the molecular formula C22H18F3N3O6 and a molecular weight of 477.40 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1H-pyrimidine-5-carboxamide
PubChem CID121027574
Molecular FormulaC22H18F3N3O6
Molecular Weight477.40 g/mol
Exact Mass477.11
IUPAC Name3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1H-pyrimidine-5-carboxamide
SMILESO=C(NCCOc1cccc(C(F)(F)F)c1)c1c[nH]c(=O)n(Cc2ccc3c(c2)OCO3)c1=O
InChIInChI=1S/C22H18F3N3O6/c23-22(24,25)14-2-1-3-15(9-14)32-7-6-26-19(29)16-10-27-21(31)28(20(16)30)11-13-4-5-17-18(8-13)34-12-33-17/h1-5,8-10H,6-7,11-12H2,(H,26,29)(H,27,31)
InChIKeyYWHUPNHKKLTZBS-UHFFFAOYSA-N
XLogP2.14
TPSA111.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.40
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-N-(2,2,2-trifluoroethyl)-1H-pyrimidine-5-carboxamide
CID 121027550
N,3-bis(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027390
3-(1,3-benzodioxol-5-ylmethyl)-N-[2-(4-methoxyphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027472
3-(1,3-benzodioxol-5-ylmethyl)-N-(3-methylbutyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027577
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-(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-quinolin-8-yl-1H-pyrimidine-5-carboxamide
CID 121027561
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-(4-methylpiperazin-1-yl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027513
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-(3-chloro-4-methylphenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027478

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1H-pyrimidine-5-carboxamide?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1H-pyrimidine-5-carboxamide (CID 121027574) is 3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1H-pyrimidine-5-carboxamide is O=C(NCCOc1cccc(C(F)(F)F)c1)c1c[nH]c(=O)n(Cc2ccc3c(c2)OCO3)c1=O.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1H-pyrimidine-5-carboxamide?
The InChIKey is YWHUPNHKKLTZBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O6/c23-22(24,25)14-2-1-3-15(9-14)32-7-6-26-19(29)16-10-27-21(31)28(20(16)30)11-13-4-5-17-18(8-13)34-12-33-17/h1-5,8-10H,6-7,11-12H2,(H,26,29)(H,27,31).
What are the key properties of 3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1H-pyrimidine-5-carboxamide?
3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1H-pyrimidine-5-carboxamide has a molecular weight of 477.40 g/mol, XLogP of 2.14, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 121027574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).