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

C21H20F3N3O2 — CID 135862006

IUPAC6-[(4,5-dimethylfuran-2-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCc1cc(CN2CCc3nc(-c4ccc(C(F)(F)F)cc4)[nH]c(=O)c3C2)oc1C
InChIInChI=1S/C21H20F3N3O2/c1-12-9-16(29-13(12)2)10-27-8-7-18-17(11-27)20(28)26-19(25-18)14-3-5-15(6-4-14)21(22,23)24/h3-6,9H,7-8,10-11H2,1-2H3,(H,25,26,28)
InChIKeyHRYMINDROZJEOB-UHFFFAOYSA-N
MW403.40 g/mol
LogP4.22
Rot. Bonds3

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

6-[(4,5-dimethylfuran-2-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135862006) has the molecular formula C21H20F3N3O2 and a molecular weight of 403.40 g/mol. Its IUPAC name is 6-[(4,5-dimethylfuran-2-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(4,5-dimethylfuran-2-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135862006
Molecular FormulaC21H20F3N3O2
Molecular Weight403.40 g/mol
Exact Mass403.15
IUPAC Name6-[(4,5-dimethylfuran-2-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCc1cc(CN2CCc3nc(-c4ccc(C(F)(F)F)cc4)[nH]c(=O)c3C2)oc1C
InChIInChI=1S/C21H20F3N3O2/c1-12-9-16(29-13(12)2)10-27-8-7-18-17(11-27)20(28)26-19(25-18)14-3-5-15(6-4-14)21(22,23)24/h3-6,9H,7-8,10-11H2,1-2H3,(H,25,26,28)
InChIKeyHRYMINDROZJEOB-UHFFFAOYSA-N
XLogP4.22
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-Imino-8-methyl-10-oxo-1-phenethyl-1,10-dihydro-2H-1,9,10a-triaza-anthracene-3-carboxylic acid (furan-2-ylmethyl)-amide
CID 647145
7-(4-fluorophenyl)-1-(2-furylmethyl)-5,5-bis(trifluoromethyl)-5,8-dihydropyrimido[4,5-d]pyrimidine-2,4(1H,3H)-dione
CID 1616511
N-Benzyl-1-(2-furylmethyl)-2-imino-5-oxo-1,5-dihydro-2H-dipyrido[1,2-A:2,3-D]pyrimidine-3-carboxamide
CID 661575
1-Furan-2-ylmethyl-2-imino-8-methyl-10-oxo-1,10-dihydro-2H-1,9,10a-triaza-anthracene-3-carboxylic acid phenethyl-amide
CID 1077343
7-Benzyl-1-furan-2-ylmethyl-5,5-bis-trifluoromethyl-5,8-dihydro-1H-pyrimido[4,5-d]pyrimidine-2,4-dione
CID 1391813
4-[1-(furan-2-ylmethyl)-2,4-dioxo-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidin-7-yl]benzonitrile
CID 1421903
(6S)-N-[(4-carbamimidoylphenyl)methyl]-1-chloro-8,8-dimethyl-3-[(5-methylfuran-2-yl)methylamino]-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxamide
CID 10254696
N-[(4-fluorophenyl)methyl]-2-(2-furyl)-5-hydroxy-1-methyl-6-oxo-pyrimidine-4-carboxamide
CID 54685900
1-(2-Furylmethyl)-2-imino-8-methyl-5-oxo-N-(2-phenylethyl)-1,5-dihydro-2H-dipyrido[1,2-A:2,3-D]pyrimidine-3-carboxamide
CID 1077344
7-[(furan-2-yl)methyl]-6-imino-2-oxo-N-(1-phenylethyl)-1,7,9-triazatricyclo[8.4.0.0^{3,8}]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 3151303
7-[(furan-2-yl)methyl]-6-imino-11-methyl-2-oxo-N-(1-phenylethyl)-1,7,9-triazatricyclo[8.4.0.0^{3,8}]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 3151304
2-Imino-1-(4-methyl-benzyl)-10-oxo-1,10-dihydro-2H-1,9,10a-triaza-anthracene-3-carboxylic acid (furan-2-ylmethyl)-amide
CID 644735

Frequently Asked Questions

What is the IUPAC name of 6-[(4,5-dimethylfuran-2-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(4,5-dimethylfuran-2-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135862006) is 6-[(4,5-dimethylfuran-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-[(4,5-dimethylfuran-2-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(4,5-dimethylfuran-2-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is Cc1cc(CN2CCc3nc(-c4ccc(C(F)(F)F)cc4)[nH]c(=O)c3C2)oc1C.
What is the InChIKey of 6-[(4,5-dimethylfuran-2-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is HRYMINDROZJEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O2/c1-12-9-16(29-13(12)2)10-27-8-7-18-17(11-27)20(28)26-19(25-18)14-3-5-15(6-4-14)21(22,23)24/h3-6,9H,7-8,10-11H2,1-2H3,(H,25,26,28).
What are the key properties of 6-[(4,5-dimethylfuran-2-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(4,5-dimethylfuran-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 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4,5-dimethylfuran-2-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135862006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).