3-[(2R)-1-phenylpropan-2-yl]-2-(1,3-thiazol-4-yl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one

C20H15F3N4OS — CID 24946771

IUPAC3-[(2R)-1-phenylpropan-2-yl]-2-(1,3-thiazol-4-yl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one
SMILESC[C@H](Cc1ccccc1)n1c(-c2cscn2)nc2ccnc(C(F)(F)F)c2c1=O
InChIInChI=1S/C20H15F3N4OS/c1-12(9-13-5-3-2-4-6-13)27-18(15-10-29-11-25-15)26-14-7-8-24-17(20(21,22)23)16(14)19(27)28/h2-8,10-12H,9H2,1H3/t12-/m1/s1
InChIKeyVYUWUZPNHSCEGW-GFCCVEGCSA-N
MW416.43 g/mol
LogP4.74
Rot. Bonds4

About 3-[(2R)-1-phenylpropan-2-yl]-2-(1,3-thiazol-4-yl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one

3-[(2R)-1-phenylpropan-2-yl]-2-(1,3-thiazol-4-yl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one (PubChem CID 24946771) has the molecular formula C20H15F3N4OS and a molecular weight of 416.43 g/mol. Its IUPAC name is 3-[(2R)-1-phenylpropan-2-yl]-2-(1,3-thiazol-4-yl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(2R)-1-phenylpropan-2-yl]-2-(1,3-thiazol-4-yl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one
PubChem CID24946771
Molecular FormulaC20H15F3N4OS
Molecular Weight416.43 g/mol
Exact Mass416.09
IUPAC Name3-[(2R)-1-phenylpropan-2-yl]-2-(1,3-thiazol-4-yl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one
SMILESC[C@H](Cc1ccccc1)n1c(-c2cscn2)nc2ccnc(C(F)(F)F)c2c1=O
InChIInChI=1S/C20H15F3N4OS/c1-12(9-13-5-3-2-4-6-13)27-18(15-10-29-11-25-15)26-14-7-8-24-17(20(21,22)23)16(14)19(27)28/h2-8,10-12H,9H2,1H3/t12-/m1/s1
InChIKeyVYUWUZPNHSCEGW-GFCCVEGCSA-N
XLogP4.74
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

8-(1,3-Thiazol-4-Yl)-3~{h}-Pyrido[3,4-D]pyrimidin-4-One
CID 135567107
(4-Methyl-1,3-thiazol-5-yl)-[4-[[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]methanone
CID 56668893
9-dimethylamino-3-(p-trifluoromethylphenyl)-3H-5-thia-1,3,6-triazafluoren-4-one
CID 11560185
9-dimethylamino-3-(p-fluorophenyl)-3H-5-thia-1,3,6-triazafluoren-4-one
CID 11667270
4-fluoro-N-methyl-N-(4-(pyridin-2-yl)thiazol-2-yl)benzamide
CID 16661408
N-ethyl-4-fluoro-N-(4-(pyridin-2-yl)thiazol-2-yl)benzamide
CID 16661728
4-fluoro-N-propyl-N-(4-(pyridin-2-yl)thiazol-2-yl)benzamide
CID 16661729
3-(2-Phenylethyl)-2-(1,3-thiazol-4-yl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one
CID 24946598
2-(3-methylpyridin-2-yl)-3-[(2R)-1-phenylpropan-2-yl]-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one
CID 45269367
3-[(2R)-1-phenylpropan-2-yl]-5-(trifluoromethyl)-2-[3-(trifluoromethyl)pyridin-2-yl]pyrido[4,3-d]pyrimidin-4-one
CID 45271029
N-Methyl-N-(4-phenyl-thiazol-2-yl)-nicotinamide
CID 645980
N-{[4-(4-phenyl-1,3-thiazol-2-yl)-1-piperazinyl]carbothioyl}nicotinamide
CID 1017558

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-1-phenylpropan-2-yl]-2-(1,3-thiazol-4-yl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 3-[(2R)-1-phenylpropan-2-yl]-2-(1,3-thiazol-4-yl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one (CID 24946771) is 3-[(2R)-1-phenylpropan-2-yl]-2-(1,3-thiazol-4-yl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(2R)-1-phenylpropan-2-yl]-2-(1,3-thiazol-4-yl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[(2R)-1-phenylpropan-2-yl]-2-(1,3-thiazol-4-yl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one is C[C@H](Cc1ccccc1)n1c(-c2cscn2)nc2ccnc(C(F)(F)F)c2c1=O.
What is the InChIKey of 3-[(2R)-1-phenylpropan-2-yl]-2-(1,3-thiazol-4-yl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is VYUWUZPNHSCEGW-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H15F3N4OS/c1-12(9-13-5-3-2-4-6-13)27-18(15-10-29-11-25-15)26-14-7-8-24-17(20(21,22)23)16(14)19(27)28/h2-8,10-12H,9H2,1H3/t12-/m1/s1.
What are the key properties of 3-[(2R)-1-phenylpropan-2-yl]-2-(1,3-thiazol-4-yl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one?
3-[(2R)-1-phenylpropan-2-yl]-2-(1,3-thiazol-4-yl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 416.43 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-1-phenylpropan-2-yl]-2-(1,3-thiazol-4-yl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 24946771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).