2,5-dimethyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrano[2,3-d]pyrimidin-7-one

C18H16F3N3O2 — CID 166067083

IUPAC2,5-dimethyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrano[2,3-d]pyrimidin-7-one
SMILESCc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2)c2c(C)cc(=O)oc2n1
InChIInChI=1S/C18H16F3N3O2/c1-9-7-14(25)26-17-15(9)16(23-11(3)24-17)22-10(2)12-5-4-6-13(8-12)18(19,20)21/h4-8,10H,1-3H3,(H,22,23,24)/t10-/m1/s1
InChIKeyUVDHWWVGBVRZGT-SNVBAGLBSA-N
MW363.34 g/mol
LogP4.39
Rot. Bonds3

About 2,5-dimethyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrano[2,3-d]pyrimidin-7-one

2,5-dimethyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrano[2,3-d]pyrimidin-7-one (PubChem CID 166067083) has the molecular formula C18H16F3N3O2 and a molecular weight of 363.34 g/mol. Its IUPAC name is 2,5-dimethyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrano[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name2,5-dimethyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrano[2,3-d]pyrimidin-7-one
PubChem CID166067083
Molecular FormulaC18H16F3N3O2
Molecular Weight363.34 g/mol
Exact Mass363.12
IUPAC Name2,5-dimethyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrano[2,3-d]pyrimidin-7-one
SMILESCc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2)c2c(C)cc(=O)oc2n1
InChIInChI=1S/C18H16F3N3O2/c1-9-7-14(25)26-17-15(9)16(23-11(3)24-17)22-10(2)12-5-4-6-13(8-12)18(19,20)21/h4-8,10H,1-3H3,(H,22,23,24)/t10-/m1/s1
InChIKeyUVDHWWVGBVRZGT-SNVBAGLBSA-N
XLogP4.39
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.34
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2,5-dimethyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrano[2,3-d]pyrimidin-7-one with MolForge

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Related Compounds

7-(2-Phenylethylamino)-4-(trifluoromethyl)pyrano[2,3-b]pyridin-2-one
CID 20342583
6-(3,6-dihydro-2H-pyran-4-yl)-2,5-dimethyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrano[2,3-d]pyrimidin-7-one
CID 166067074
N-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,5-dimethyl-7-oxopyrano[2,3-d]pyrimidin-6-yl]cyclopropanecarboxamide
CID 166067077
N-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,5-dimethyl-7-oxopyrano[2,3-d]pyrimidin-6-yl]acetamide
CID 166067078
6-amino-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,5-dimethylpyrano[2,3-d]pyrimidin-7-one
CID 166067079
6-(3,6-dihydro-2H-thiopyran-4-yl)-2,5-dimethyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrano[2,3-d]pyrimidin-7-one
CID 166067080
6-(2,3-dihydro-1H-pyrrol-4-yl)-2,5-dimethyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrano[2,3-d]pyrimidin-7-one
CID 166067081
2-methyl-7-oxo-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrano[2,3-d]pyrimidine-6-carboxamide
CID 166067082
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,5-dimethyl-6-nitropyrano[2,3-d]pyrimidin-7-one
CID 166067084
methyl 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-7-oxopyrano[2,3-d]pyrimidine-6-carboxylate
CID 166067085
6-acetyl-2,5-dimethyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrano[2,3-d]pyrimidin-7-one
CID 166067086
2-methyl-7-oxo-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrano[2,3-d]pyrimidine-6-carboxylic acid
CID 166067087

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrano[2,3-d]pyrimidin-7-one?
The IUPAC name of 2,5-dimethyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrano[2,3-d]pyrimidin-7-one (CID 166067083) is 2,5-dimethyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrano[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 2,5-dimethyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrano[2,3-d]pyrimidin-7-one?
The canonical SMILES for 2,5-dimethyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrano[2,3-d]pyrimidin-7-one is Cc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2)c2c(C)cc(=O)oc2n1.
What is the InChIKey of 2,5-dimethyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrano[2,3-d]pyrimidin-7-one?
The InChIKey is UVDHWWVGBVRZGT-SNVBAGLBSA-N. The full InChI is InChI=1S/C18H16F3N3O2/c1-9-7-14(25)26-17-15(9)16(23-11(3)24-17)22-10(2)12-5-4-6-13(8-12)18(19,20)21/h4-8,10H,1-3H3,(H,22,23,24)/t10-/m1/s1.
What are the key properties of 2,5-dimethyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrano[2,3-d]pyrimidin-7-one?
2,5-dimethyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrano[2,3-d]pyrimidin-7-one has a molecular weight of 363.34 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrano[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 166067083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).