6-[(5-ethylfuran-2-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C21H20F3N3O2 — CID 135861586

IUPAC6-[(5-ethylfuran-2-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCCc1ccc(CN2CCc3nc(-c4ccc(C(F)(F)F)cc4)[nH]c(=O)c3C2)o1
InChIInChI=1S/C21H20F3N3O2/c1-2-15-7-8-16(29-15)11-27-10-9-18-17(12-27)20(28)26-19(25-18)13-3-5-14(6-4-13)21(22,23)24/h3-8H,2,9-12H2,1H3,(H,25,26,28)
InChIKeyXRBOIJFHCZUVIW-UHFFFAOYSA-N
MW403.40 g/mol
LogP4.17
Rot. Bonds4

About 6-[(5-ethylfuran-2-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-[(5-ethylfuran-2-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135861586) has the molecular formula C21H20F3N3O2 and a molecular weight of 403.40 g/mol. Its IUPAC name is 6-[(5-ethylfuran-2-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(5-ethylfuran-2-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135861586
Molecular FormulaC21H20F3N3O2
Molecular Weight403.40 g/mol
Exact Mass403.15
IUPAC Name6-[(5-ethylfuran-2-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCCc1ccc(CN2CCc3nc(-c4ccc(C(F)(F)F)cc4)[nH]c(=O)c3C2)o1
InChIInChI=1S/C21H20F3N3O2/c1-2-15-7-8-16(29-15)11-27-10-9-18-17(12-27)20(28)26-19(25-18)13-3-5-14(6-4-13)21(22,23)24/h3-8H,2,9-12H2,1H3,(H,25,26,28)
InChIKeyXRBOIJFHCZUVIW-UHFFFAOYSA-N
XLogP4.17
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(5-ethylfuran-2-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(5-ethylfuran-2-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135861586) is 6-[(5-ethylfuran-2-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(5-ethylfuran-2-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(5-ethylfuran-2-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CCc1ccc(CN2CCc3nc(-c4ccc(C(F)(F)F)cc4)[nH]c(=O)c3C2)o1.
What is the InChIKey of 6-[(5-ethylfuran-2-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is XRBOIJFHCZUVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O2/c1-2-15-7-8-16(29-15)11-27-10-9-18-17(12-27)20(28)26-19(25-18)13-3-5-14(6-4-13)21(22,23)24/h3-8H,2,9-12H2,1H3,(H,25,26,28).
What are the key properties of 6-[(5-ethylfuran-2-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(5-ethylfuran-2-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 403.40 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-ethylfuran-2-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135861586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).