2-(2,3-dihydroxypropyl)-8-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]-3H-pyrido[3,4-d]pyrimidin-4-one

C22H17F3N4O3 — CID 175827717

IUPAC2-(2,3-dihydroxypropyl)-8-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(CC(O)CO)nc2c(-c3cccnc3)nc(-c3ccc(C(F)(F)F)cc3)cc12
InChIInChI=1S/C22H17F3N4O3/c23-22(24,25)14-5-3-12(4-6-14)17-9-16-20(19(27-17)13-2-1-7-26-10-13)28-18(29-21(16)32)8-15(31)11-30/h1-7,9-10,15,30-31H,8,11H2,(H,28,29,32)
InChIKeyUZZDXJUVQBVZOW-UHFFFAOYSA-N
MW442.40 g/mol
LogP2.96
Rot. Bonds5

About 2-(2,3-dihydroxypropyl)-8-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]-3H-pyrido[3,4-d]pyrimidin-4-one

2-(2,3-dihydroxypropyl)-8-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]-3H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 175827717) has the molecular formula C22H17F3N4O3 and a molecular weight of 442.40 g/mol. Its IUPAC name is 2-(2,3-dihydroxypropyl)-8-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]-3H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(2,3-dihydroxypropyl)-8-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]-3H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID175827717
Molecular FormulaC22H17F3N4O3
Molecular Weight442.40 g/mol
Exact Mass442.13
IUPAC Name2-(2,3-dihydroxypropyl)-8-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(CC(O)CO)nc2c(-c3cccnc3)nc(-c3ccc(C(F)(F)F)cc3)cc12
InChIInChI=1S/C22H17F3N4O3/c23-22(24,25)14-5-3-12(4-6-14)17-9-16-20(19(27-17)13-2-1-7-26-10-13)28-18(29-21(16)32)8-15(31)11-30/h1-7,9-10,15,30-31H,8,11H2,(H,28,29,32)
InChIKeyUZZDXJUVQBVZOW-UHFFFAOYSA-N
XLogP2.96
TPSA111.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.40
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2,3-dihydroxypropyl)-6-(4-morpholin-4-ylphenyl)-8-pyridin-3-yl-3H-pyrido[3,4-d]pyrimidin-4-one
CID 175827730
3-(3-hydroxycyclopentyl)-8-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyrimidin-4-one
CID 166803697
3-[1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-8-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyrimidin-4-one
CID 156891923
3-[(2S)-1-hydroxypropan-2-yl]-6-[4-(trifluoromethyl)phenyl]-8-[5-(trifluoromethyl)-3-pyridinyl]pyrido[3,4-d]pyrimidin-4-one
CID 170219524
4-chloro-2-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyrimidine
CID 156866103
2-(2-pyridin-3-yl-3-pyridinyl)-4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidine
CID 24760216
4-methyl-2-(3-pyridin-3-yl-1H-pyrazol-5-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidine
CID 141288898
8-pyridin-3-yl-6-[6-(trichloromethyl)-3-pyridinyl]-3-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]pyrido[3,4-d]pyrimidin-4-one
CID 166514518
2-(2-pyridin-3-yl-4-pyridinyl)-4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidine
CID 86615453
[4-[2-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-2-yl]methanol
CID 175342084
3-pyridin-3-yl-6-(trifluoromethyl)-9H-pyrido[3,4-b]indole
CID 53244604
3-ethyl-6-[4-(trifluoromethyl)phenyl]-8-[5-(trifluoromethyl)-3-pyridinyl]pyrido[3,4-d]pyrimidin-4-one
CID 170219523

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydroxypropyl)-8-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]-3H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-(2,3-dihydroxypropyl)-8-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]-3H-pyrido[3,4-d]pyrimidin-4-one (CID 175827717) is 2-(2,3-dihydroxypropyl)-8-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]-3H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-(2,3-dihydroxypropyl)-8-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]-3H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-(2,3-dihydroxypropyl)-8-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]-3H-pyrido[3,4-d]pyrimidin-4-one is O=c1[nH]c(CC(O)CO)nc2c(-c3cccnc3)nc(-c3ccc(C(F)(F)F)cc3)cc12.
What is the InChIKey of 2-(2,3-dihydroxypropyl)-8-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]-3H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is UZZDXJUVQBVZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4O3/c23-22(24,25)14-5-3-12(4-6-14)17-9-16-20(19(27-17)13-2-1-7-26-10-13)28-18(29-21(16)32)8-15(31)11-30/h1-7,9-10,15,30-31H,8,11H2,(H,28,29,32).
What are the key properties of 2-(2,3-dihydroxypropyl)-8-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]-3H-pyrido[3,4-d]pyrimidin-4-one?
2-(2,3-dihydroxypropyl)-8-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]-3H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 442.40 g/mol, XLogP of 2.96, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydroxypropyl)-8-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]-3H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 175827717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).