5-benzyl-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenyl]pyrido[3,4-d]pyrimidine-2,4-dione

C25H22F3N3O4 — CID 118874989

IUPAC5-benzyl-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenyl]pyrido[3,4-d]pyrimidine-2,4-dione
SMILESCn1c(=O)n(CCCO)c(=O)c2c(Cc3ccccc3)c(-c3cccc(OC(F)(F)F)c3)ncc21
InChIInChI=1S/C25H22F3N3O4/c1-30-20-15-29-22(17-9-5-10-18(14-17)35-25(26,27)28)19(13-16-7-3-2-4-8-16)21(20)23(33)31(24(30)34)11-6-12-32/h2-5,7-10,14-15,32H,6,11-13H2,1H3
InChIKeyJRWKNILSYXKTLZ-UHFFFAOYSA-N
MW485.46 g/mol
LogP3.63
Rot. Bonds7

About 5-benzyl-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenyl]pyrido[3,4-d]pyrimidine-2,4-dione

5-benzyl-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenyl]pyrido[3,4-d]pyrimidine-2,4-dione (PubChem CID 118874989) has the molecular formula C25H22F3N3O4 and a molecular weight of 485.46 g/mol. Its IUPAC name is 5-benzyl-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenyl]pyrido[3,4-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-benzyl-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenyl]pyrido[3,4-d]pyrimidine-2,4-dione
PubChem CID118874989
Molecular FormulaC25H22F3N3O4
Molecular Weight485.46 g/mol
Exact Mass485.16
IUPAC Name5-benzyl-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenyl]pyrido[3,4-d]pyrimidine-2,4-dione
SMILESCn1c(=O)n(CCCO)c(=O)c2c(Cc3ccccc3)c(-c3cccc(OC(F)(F)F)c3)ncc21
InChIInChI=1S/C25H22F3N3O4/c1-30-20-15-29-22(17-9-5-10-18(14-17)35-25(26,27)28)19(13-16-7-3-2-4-8-16)21(20)23(33)31(24(30)34)11-6-12-32/h2-5,7-10,14-15,32H,6,11-13H2,1H3
InChIKeyJRWKNILSYXKTLZ-UHFFFAOYSA-N
XLogP3.63
TPSA86.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.46
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenyl]pyrido[3,4-d]pyrimidine-2,4-dione?
The IUPAC name of 5-benzyl-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenyl]pyrido[3,4-d]pyrimidine-2,4-dione (CID 118874989) is 5-benzyl-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenyl]pyrido[3,4-d]pyrimidine-2,4-dione.
What is the SMILES notation for 5-benzyl-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenyl]pyrido[3,4-d]pyrimidine-2,4-dione?
The canonical SMILES for 5-benzyl-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenyl]pyrido[3,4-d]pyrimidine-2,4-dione is Cn1c(=O)n(CCCO)c(=O)c2c(Cc3ccccc3)c(-c3cccc(OC(F)(F)F)c3)ncc21.
What is the InChIKey of 5-benzyl-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenyl]pyrido[3,4-d]pyrimidine-2,4-dione?
The InChIKey is JRWKNILSYXKTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3O4/c1-30-20-15-29-22(17-9-5-10-18(14-17)35-25(26,27)28)19(13-16-7-3-2-4-8-16)21(20)23(33)31(24(30)34)11-6-12-32/h2-5,7-10,14-15,32H,6,11-13H2,1H3.
What are the key properties of 5-benzyl-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenyl]pyrido[3,4-d]pyrimidine-2,4-dione?
5-benzyl-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenyl]pyrido[3,4-d]pyrimidine-2,4-dione has a molecular weight of 485.46 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenyl]pyrido[3,4-d]pyrimidine-2,4-dione is sourced from PubChem (CID 118874989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).