2-[4-[4-propan-2-yl-N-(2,2,2-trifluoroethyl)anilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one

C24H21F3N4O2 — CID 137002296

IUPAC2-[4-[4-propan-2-yl-N-(2,2,2-trifluoroethyl)anilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESCC(C)c1ccc(N(CC(F)(F)F)c2ccc(Oc3nc4cnccc4c(=O)[nH]3)cc2)cc1
InChIInChI=1S/C24H21F3N4O2/c1-15(2)16-3-5-17(6-4-16)31(14-24(25,26)27)18-7-9-19(10-8-18)33-23-29-21-13-28-12-11-20(21)22(32)30-23/h3-13,15H,14H2,1-2H3,(H,29,30,32)
InChIKeyPCTBZMTVWLMJTL-UHFFFAOYSA-N
MW454.45 g/mol
LogP5.93
Rot. Bonds6

About 2-[4-[4-propan-2-yl-N-(2,2,2-trifluoroethyl)anilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one

2-[4-[4-propan-2-yl-N-(2,2,2-trifluoroethyl)anilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 137002296) has the molecular formula C24H21F3N4O2 and a molecular weight of 454.45 g/mol. Its IUPAC name is 2-[4-[4-propan-2-yl-N-(2,2,2-trifluoroethyl)anilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[4-[4-propan-2-yl-N-(2,2,2-trifluoroethyl)anilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID137002296
Molecular FormulaC24H21F3N4O2
Molecular Weight454.45 g/mol
Exact Mass454.16
IUPAC Name2-[4-[4-propan-2-yl-N-(2,2,2-trifluoroethyl)anilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESCC(C)c1ccc(N(CC(F)(F)F)c2ccc(Oc3nc4cnccc4c(=O)[nH]3)cc2)cc1
InChIInChI=1S/C24H21F3N4O2/c1-15(2)16-3-5-17(6-4-16)31(14-24(25,26)27)18-7-9-19(10-8-18)33-23-29-21-13-28-12-11-20(21)22(32)30-23/h3-13,15H,14H2,1-2H3,(H,29,30,32)
InChIKeyPCTBZMTVWLMJTL-UHFFFAOYSA-N
XLogP5.93
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.45
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-propan-2-yl-N-(2,2,2-trifluoroethyl)anilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-[4-[4-propan-2-yl-N-(2,2,2-trifluoroethyl)anilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one (CID 137002296) is 2-[4-[4-propan-2-yl-N-(2,2,2-trifluoroethyl)anilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-[4-[4-propan-2-yl-N-(2,2,2-trifluoroethyl)anilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-[4-[4-propan-2-yl-N-(2,2,2-trifluoroethyl)anilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one is CC(C)c1ccc(N(CC(F)(F)F)c2ccc(Oc3nc4cnccc4c(=O)[nH]3)cc2)cc1.
What is the InChIKey of 2-[4-[4-propan-2-yl-N-(2,2,2-trifluoroethyl)anilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is PCTBZMTVWLMJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O2/c1-15(2)16-3-5-17(6-4-16)31(14-24(25,26)27)18-7-9-19(10-8-18)33-23-29-21-13-28-12-11-20(21)22(32)30-23/h3-13,15H,14H2,1-2H3,(H,29,30,32).
What are the key properties of 2-[4-[4-propan-2-yl-N-(2,2,2-trifluoroethyl)anilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one?
2-[4-[4-propan-2-yl-N-(2,2,2-trifluoroethyl)anilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 454.45 g/mol, XLogP of 5.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-propan-2-yl-N-(2,2,2-trifluoroethyl)anilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 137002296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).