4-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-dicarboxamide

C23H19F3N4O3 — CID 20824235

IUPAC4-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-dicarboxamide
SMILESO=C(NCc1cccc(C(F)(F)F)c1)c1cc(C(=O)NCc2ccc3c(c2)CCO3)ncn1
InChIInChI=1S/C23H19F3N4O3/c24-23(25,26)17-3-1-2-14(9-17)11-27-21(31)18-10-19(30-13-29-18)22(32)28-12-15-4-5-20-16(8-15)6-7-33-20/h1-5,8-10,13H,6-7,11-12H2,(H,27,31)(H,28,32)
InChIKeyAQSQZNCGHCRMHA-UHFFFAOYSA-N
MW456.42 g/mol
LogP3.29
Rot. Bonds6

About 4-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-dicarboxamide

4-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-dicarboxamide (PubChem CID 20824235) has the molecular formula C23H19F3N4O3 and a molecular weight of 456.42 g/mol. Its IUPAC name is 4-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-dicarboxamide.

Molecular Properties

Compound Name4-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-dicarboxamide
PubChem CID20824235
Molecular FormulaC23H19F3N4O3
Molecular Weight456.42 g/mol
Exact Mass456.14
IUPAC Name4-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-dicarboxamide
SMILESO=C(NCc1cccc(C(F)(F)F)c1)c1cc(C(=O)NCc2ccc3c(c2)CCO3)ncn1
InChIInChI=1S/C23H19F3N4O3/c24-23(25,26)17-3-1-2-14(9-17)11-27-21(31)18-10-19(30-13-29-18)22(32)28-12-15-4-5-20-16(8-15)6-7-33-20/h1-5,8-10,13H,6-7,11-12H2,(H,27,31)(H,28,32)
InChIKeyAQSQZNCGHCRMHA-UHFFFAOYSA-N
XLogP3.29
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.42
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-dicarboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-dicarboxamide?
The IUPAC name of 4-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-dicarboxamide (CID 20824235) is 4-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-dicarboxamide.
What is the SMILES notation for 4-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-dicarboxamide?
The canonical SMILES for 4-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-dicarboxamide is O=C(NCc1cccc(C(F)(F)F)c1)c1cc(C(=O)NCc2ccc3c(c2)CCO3)ncn1.
What is the InChIKey of 4-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-dicarboxamide?
The InChIKey is AQSQZNCGHCRMHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4O3/c24-23(25,26)17-3-1-2-14(9-17)11-27-21(31)18-10-19(30-13-29-18)22(32)28-12-15-4-5-20-16(8-15)6-7-33-20/h1-5,8-10,13H,6-7,11-12H2,(H,27,31)(H,28,32).
What are the key properties of 4-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-dicarboxamide?
4-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-dicarboxamide has a molecular weight of 456.42 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-dicarboxamide is sourced from PubChem (CID 20824235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).