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

C20H16F4N4O — CID 135917934

IUPAC6-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccncc2)nc2c1CN(Cc1c(F)cccc1C(F)(F)F)CC2
InChIInChI=1S/C20H16F4N4O/c21-16-3-1-2-15(20(22,23)24)13(16)10-28-9-6-17-14(11-28)19(29)27-18(26-17)12-4-7-25-8-5-12/h1-5,7-8H,6,9-11H2,(H,26,27,29)
InChIKeyAQQAWSWSFTWUIG-UHFFFAOYSA-N
MW404.37 g/mol
LogP3.55
Rot. Bonds3

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

6-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135917934) has the molecular formula C20H16F4N4O and a molecular weight of 404.37 g/mol. Its IUPAC name is 6-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135917934
Molecular FormulaC20H16F4N4O
Molecular Weight404.37 g/mol
Exact Mass404.13
IUPAC Name6-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccncc2)nc2c1CN(Cc1c(F)cccc1C(F)(F)F)CC2
InChIInChI=1S/C20H16F4N4O/c21-16-3-1-2-15(20(22,23)24)13(16)10-28-9-6-17-14(11-28)19(29)27-18(26-17)12-4-7-25-8-5-12/h1-5,7-8H,6,9-11H2,(H,26,27,29)
InChIKeyAQQAWSWSFTWUIG-UHFFFAOYSA-N
XLogP3.55
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.37
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917945
2-(4-chlorophenyl)-7-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864641
6-[(2-chloro-6-methylphenyl)methyl]-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917614
6-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-pyrimidin-5-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917799
2-pyridin-4-yl-6-(pyrimidin-5-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135944886
6-[(4-fluorophenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135919816
6-[(2-fluoro-4-methyl-3-pyridinyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135916302
2-tert-butyl-7-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864645
2-pyridin-4-yl-6-[(1,3,5-trimethylpyrazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135862438
6-[(2,6-difluorophenyl)methyl]-2-(furan-2-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917298
2-[4-(trifluoromethyl)phenyl]-6-[(2,3,4-trifluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135916522
7-[(3-fluoro-2-hydroxyphenyl)methyl]-2-pyridin-4-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865745

Frequently Asked Questions

What is the IUPAC name of 6-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135917934) is 6-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is O=c1[nH]c(-c2ccncc2)nc2c1CN(Cc1c(F)cccc1C(F)(F)F)CC2.
What is the InChIKey of 6-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is AQQAWSWSFTWUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F4N4O/c21-16-3-1-2-15(20(22,23)24)13(16)10-28-9-6-17-14(11-28)19(29)27-18(26-17)12-4-7-25-8-5-12/h1-5,7-8H,6,9-11H2,(H,26,27,29).
What are the key properties of 6-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 404.37 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135917934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).