N-[[2-(1,3-benzodioxol-5-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]benzamide

C20H15F3N4O4 — CID 156831448

IUPACN-[[2-(1,3-benzodioxol-5-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]benzamide
SMILESO=C(NCOc1nc(Nc2ccc3c(c2)OCO3)ncc1C(F)(F)F)c1ccccc1
InChIInChI=1S/C20H15F3N4O4/c21-20(22,23)14-9-24-19(26-13-6-7-15-16(8-13)31-11-30-15)27-18(14)29-10-25-17(28)12-4-2-1-3-5-12/h1-9H,10-11H2,(H,25,28)(H,24,26,27)
InChIKeyMAGJNBDWVLWJTJ-UHFFFAOYSA-N
MW432.36 g/mol
LogP3.73
Rot. Bonds6

About N-[[2-(1,3-benzodioxol-5-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]benzamide

N-[[2-(1,3-benzodioxol-5-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]benzamide (PubChem CID 156831448) has the molecular formula C20H15F3N4O4 and a molecular weight of 432.36 g/mol. Its IUPAC name is N-[[2-(1,3-benzodioxol-5-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]benzamide.

Molecular Properties

Compound NameN-[[2-(1,3-benzodioxol-5-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]benzamide
PubChem CID156831448
Molecular FormulaC20H15F3N4O4
Molecular Weight432.36 g/mol
Exact Mass432.10
IUPAC NameN-[[2-(1,3-benzodioxol-5-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]benzamide
SMILESO=C(NCOc1nc(Nc2ccc3c(c2)OCO3)ncc1C(F)(F)F)c1ccccc1
InChIInChI=1S/C20H15F3N4O4/c21-20(22,23)14-9-24-19(26-13-6-7-15-16(8-13)31-11-30-15)27-18(14)29-10-25-17(28)12-4-2-1-3-5-12/h1-9H,10-11H2,(H,25,28)(H,24,26,27)
InChIKeyMAGJNBDWVLWJTJ-UHFFFAOYSA-N
XLogP3.73
TPSA94.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.36
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzodioxol-5-ylamino)-N-benzylpyrimidine-5-carboxamide
CID 109255345
2-(1,3-benzodioxol-5-ylamino)-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide
CID 109258640
4-N-(1,3-benzodioxol-5-yl)-2-N-(4-methoxyphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 118905668
2-anilino-N-(1,3-benzodioxol-5-yl)pyrimidine-5-carboxamide
CID 109265250
2-(1,3-benzodioxol-5-ylamino)-N-(2-tert-butylphenyl)pyrimidine-5-carboxamide
CID 109268216
2-(1,3-benzodioxol-5-ylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide
CID 109248596
2-N-(1,3-benzodioxol-5-yl)-4-N-(2,3-dichlorophenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 118908174
6-[[4-(1,3-benzodioxol-5-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one
CID 118905956
2-(1,3-benzodioxol-5-ylamino)-N-(pyridin-2-ylmethyl)pyrimidine-4-carboxamide
CID 109307141
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-fluoroanilino)pyrimidine-5-carboxamide
CID 109258237
2-N-(1,3-benzodioxol-5-yl)-4-N-[3,4-bis(ethenyl)cyclopent-3-en-1-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 145025616
2-(1,3-benzodioxol-5-ylamino)-N-(2-chlorophenyl)pyrimidine-5-carboxamide
CID 109268628

Frequently Asked Questions

What is the IUPAC name of N-[[2-(1,3-benzodioxol-5-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]benzamide?
The IUPAC name of N-[[2-(1,3-benzodioxol-5-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]benzamide (CID 156831448) is N-[[2-(1,3-benzodioxol-5-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]benzamide.
What is the SMILES notation for N-[[2-(1,3-benzodioxol-5-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]benzamide?
The canonical SMILES for N-[[2-(1,3-benzodioxol-5-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]benzamide is O=C(NCOc1nc(Nc2ccc3c(c2)OCO3)ncc1C(F)(F)F)c1ccccc1.
What is the InChIKey of N-[[2-(1,3-benzodioxol-5-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]benzamide?
The InChIKey is MAGJNBDWVLWJTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4O4/c21-20(22,23)14-9-24-19(26-13-6-7-15-16(8-13)31-11-30-15)27-18(14)29-10-25-17(28)12-4-2-1-3-5-12/h1-9H,10-11H2,(H,25,28)(H,24,26,27).
What are the key properties of N-[[2-(1,3-benzodioxol-5-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]benzamide?
N-[[2-(1,3-benzodioxol-5-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]benzamide has a molecular weight of 432.36 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(1,3-benzodioxol-5-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]benzamide is sourced from PubChem (CID 156831448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).