4-(4H-1,3-benzodioxin-2-yl)-6-(4-fluorophenyl)pyrimidine-2-carboxamide

C19H14FN3O3 — CID 175962602

IUPAC4-(4H-1,3-benzodioxin-2-yl)-6-(4-fluorophenyl)pyrimidine-2-carboxamide
SMILESNC(=O)c1nc(-c2ccc(F)cc2)cc(C2OCc3ccccc3O2)n1
InChIInChI=1S/C19H14FN3O3/c20-13-7-5-11(6-8-13)14-9-15(23-18(22-14)17(21)24)19-25-10-12-3-1-2-4-16(12)26-19/h1-9,19H,10H2,(H2,21,24)
InChIKeyKTJGLBLBRCMZEI-UHFFFAOYSA-N
MW351.34 g/mol
LogP2.99
Rot. Bonds3

About 4-(4H-1,3-benzodioxin-2-yl)-6-(4-fluorophenyl)pyrimidine-2-carboxamide

4-(4H-1,3-benzodioxin-2-yl)-6-(4-fluorophenyl)pyrimidine-2-carboxamide (PubChem CID 175962602) has the molecular formula C19H14FN3O3 and a molecular weight of 351.34 g/mol. Its IUPAC name is 4-(4H-1,3-benzodioxin-2-yl)-6-(4-fluorophenyl)pyrimidine-2-carboxamide.

Molecular Properties

Compound Name4-(4H-1,3-benzodioxin-2-yl)-6-(4-fluorophenyl)pyrimidine-2-carboxamide
PubChem CID175962602
Molecular FormulaC19H14FN3O3
Molecular Weight351.34 g/mol
Exact Mass351.10
IUPAC Name4-(4H-1,3-benzodioxin-2-yl)-6-(4-fluorophenyl)pyrimidine-2-carboxamide
SMILESNC(=O)c1nc(-c2ccc(F)cc2)cc(C2OCc3ccccc3O2)n1
InChIInChI=1S/C19H14FN3O3/c20-13-7-5-11(6-8-13)14-9-15(23-18(22-14)17(21)24)19-25-10-12-3-1-2-4-16(12)26-19/h1-9,19H,10H2,(H2,21,24)
InChIKeyKTJGLBLBRCMZEI-UHFFFAOYSA-N
XLogP2.99
TPSA87.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.34
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4H-1,3-benzodioxin-2-yl)-6-(4-fluorophenyl)pyrimidine-2-carboxamide?
The IUPAC name of 4-(4H-1,3-benzodioxin-2-yl)-6-(4-fluorophenyl)pyrimidine-2-carboxamide (CID 175962602) is 4-(4H-1,3-benzodioxin-2-yl)-6-(4-fluorophenyl)pyrimidine-2-carboxamide.
What is the SMILES notation for 4-(4H-1,3-benzodioxin-2-yl)-6-(4-fluorophenyl)pyrimidine-2-carboxamide?
The canonical SMILES for 4-(4H-1,3-benzodioxin-2-yl)-6-(4-fluorophenyl)pyrimidine-2-carboxamide is NC(=O)c1nc(-c2ccc(F)cc2)cc(C2OCc3ccccc3O2)n1.
What is the InChIKey of 4-(4H-1,3-benzodioxin-2-yl)-6-(4-fluorophenyl)pyrimidine-2-carboxamide?
The InChIKey is KTJGLBLBRCMZEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FN3O3/c20-13-7-5-11(6-8-13)14-9-15(23-18(22-14)17(21)24)19-25-10-12-3-1-2-4-16(12)26-19/h1-9,19H,10H2,(H2,21,24).
What are the key properties of 4-(4H-1,3-benzodioxin-2-yl)-6-(4-fluorophenyl)pyrimidine-2-carboxamide?
4-(4H-1,3-benzodioxin-2-yl)-6-(4-fluorophenyl)pyrimidine-2-carboxamide has a molecular weight of 351.34 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4H-1,3-benzodioxin-2-yl)-6-(4-fluorophenyl)pyrimidine-2-carboxamide is sourced from PubChem (CID 175962602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).