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

C24H17F4N3O3 — CID 135862226

IUPAC6-[(6-fluoro-4-oxochromen-3-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2c1CN(Cc1coc3ccc(F)cc3c1=O)CC2
InChIInChI=1S/C24H17F4N3O3/c25-16-5-6-20-17(9-16)21(32)14(12-34-20)10-31-8-7-19-18(11-31)23(33)30-22(29-19)13-1-3-15(4-2-13)24(26,27)28/h1-6,9,12H,7-8,10-11H2,(H,29,30,33)
InChIKeyYULGJVRRMYFGHU-UHFFFAOYSA-N
MW471.41 g/mol
LogP4.26
Rot. Bonds3

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

6-[(6-fluoro-4-oxochromen-3-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135862226) has the molecular formula C24H17F4N3O3 and a molecular weight of 471.41 g/mol. Its IUPAC name is 6-[(6-fluoro-4-oxochromen-3-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(6-fluoro-4-oxochromen-3-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135862226
Molecular FormulaC24H17F4N3O3
Molecular Weight471.41 g/mol
Exact Mass471.12
IUPAC Name6-[(6-fluoro-4-oxochromen-3-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2c1CN(Cc1coc3ccc(F)cc3c1=O)CC2
InChIInChI=1S/C24H17F4N3O3/c25-16-5-6-20-17(9-16)21(32)14(12-34-20)10-31-8-7-19-18(11-31)23(33)30-22(29-19)13-1-3-15(4-2-13)24(26,27)28/h1-6,9,12H,7-8,10-11H2,(H,29,30,33)
InChIKeyYULGJVRRMYFGHU-UHFFFAOYSA-N
XLogP4.26
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.41
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-methoxyethyl)-2-phenyl-4H-chromeno[2,3-d]pyrimidine-4,5(3H)-dione
CID 666115
3-benzyl-2-phenyl-3H-chromeno[2,3-d]pyrimidine-4,5-dione
CID 1868953
2-(2-fluorophenyl)-3-phenethyl-3H-chromeno[2,3-d]pyrimidine-4,5-dione
CID 1956061
7-(3-Fluoro-4-methylbenzoyl)-2-(4-methoxyphenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136251462
2-(4-Methoxyphenyl)-7-[2-(trifluoromethoxy)benzoyl]-1H,4H,5H,6H,7H,8H-pyrido[3,4-D]pyrimidin-4-one
CID 136339001
2-[(3-Fluorophenyl)methyl]-6-(4-methoxybenzoyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 156601807
3-benzyl-2-(2-fluorophenyl)-3H-chromeno[2,3-d]pyrimidine-4,5-dione
CID 1847713
2-(2-fluorophenyl)-3-(3-methoxypropyl)-3H-chromeno[2,3-d]pyrimidine-4,5-dione
CID 1860515
2-(2-fluorophenyl)-3-(4-methoxyphenethyl)-3H-chromeno[2,3-d]pyrimidine-4,5-dione
CID 1862158
2-(2-fluorophenyl)-3-(4-methoxybenzyl)-3H-chromeno[2,3-d]pyrimidine-4,5-dione
CID 2034468
6-(4-Methoxybenzoyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 137256854
N-[[4-[1,3-diamino-2-carbamoyl-3-(oxan-4-ylimino)prop-1-enyl]-2,3-difluorophenyl]methyl]-5-fluoro-2-methoxybenzamide
CID 147494534

Frequently Asked Questions

What is the IUPAC name of 6-[(6-fluoro-4-oxochromen-3-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(6-fluoro-4-oxochromen-3-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135862226) is 6-[(6-fluoro-4-oxochromen-3-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(6-fluoro-4-oxochromen-3-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(6-fluoro-4-oxochromen-3-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is O=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2c1CN(Cc1coc3ccc(F)cc3c1=O)CC2.
What is the InChIKey of 6-[(6-fluoro-4-oxochromen-3-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is YULGJVRRMYFGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F4N3O3/c25-16-5-6-20-17(9-16)21(32)14(12-34-20)10-31-8-7-19-18(11-31)23(33)30-22(29-19)13-1-3-15(4-2-13)24(26,27)28/h1-6,9,12H,7-8,10-11H2,(H,29,30,33).
What are the key properties of 6-[(6-fluoro-4-oxochromen-3-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(6-fluoro-4-oxochromen-3-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 471.41 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6-fluoro-4-oxochromen-3-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135862226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).