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

C20H18F3N3O3 — CID 166067086

IUPAC6-acetyl-2,5-dimethyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrano[2,3-d]pyrimidin-7-one
SMILESCC(=O)c1c(C)c2c(N[C@H](C)c3cccc(C(F)(F)F)c3)nc(C)nc2oc1=O
InChIInChI=1S/C20H18F3N3O3/c1-9-15(11(3)27)19(28)29-18-16(9)17(25-12(4)26-18)24-10(2)13-6-5-7-14(8-13)20(21,22)23/h5-8,10H,1-4H3,(H,24,25,26)/t10-/m1/s1
InChIKeyQUXAMINTFRKTDM-SNVBAGLBSA-N
MW405.38 g/mol
LogP4.59
Rot. Bonds4

About 6-acetyl-2,5-dimethyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrano[2,3-d]pyrimidin-7-one

6-acetyl-2,5-dimethyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrano[2,3-d]pyrimidin-7-one (PubChem CID 166067086) has the molecular formula C20H18F3N3O3 and a molecular weight of 405.38 g/mol. Its IUPAC name is 6-acetyl-2,5-dimethyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrano[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-acetyl-2,5-dimethyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrano[2,3-d]pyrimidin-7-one
PubChem CID166067086
Molecular FormulaC20H18F3N3O3
Molecular Weight405.38 g/mol
Exact Mass405.13
IUPAC Name6-acetyl-2,5-dimethyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrano[2,3-d]pyrimidin-7-one
SMILESCC(=O)c1c(C)c2c(N[C@H](C)c3cccc(C(F)(F)F)c3)nc(C)nc2oc1=O
InChIInChI=1S/C20H18F3N3O3/c1-9-15(11(3)27)19(28)29-18-16(9)17(25-12(4)26-18)24-10(2)13-6-5-7-14(8-13)20(21,22)23/h5-8,10H,1-4H3,(H,24,25,26)/t10-/m1/s1
InChIKeyQUXAMINTFRKTDM-SNVBAGLBSA-N
XLogP4.59
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.38
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-acetyl-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

1-imino-1-[4-methoxy-2-methyl-6-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-5-yl]propan-2-one
CID 155112298
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
2,5-dimethyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrano[2,3-d]pyrimidin-7-one
CID 166067083
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
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 6-acetyl-2,5-dimethyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrano[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-acetyl-2,5-dimethyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrano[2,3-d]pyrimidin-7-one (CID 166067086) is 6-acetyl-2,5-dimethyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrano[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-acetyl-2,5-dimethyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrano[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-acetyl-2,5-dimethyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrano[2,3-d]pyrimidin-7-one is CC(=O)c1c(C)c2c(N[C@H](C)c3cccc(C(F)(F)F)c3)nc(C)nc2oc1=O.
What is the InChIKey of 6-acetyl-2,5-dimethyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrano[2,3-d]pyrimidin-7-one?
The InChIKey is QUXAMINTFRKTDM-SNVBAGLBSA-N. The full InChI is InChI=1S/C20H18F3N3O3/c1-9-15(11(3)27)19(28)29-18-16(9)17(25-12(4)26-18)24-10(2)13-6-5-7-14(8-13)20(21,22)23/h5-8,10H,1-4H3,(H,24,25,26)/t10-/m1/s1.
What are the key properties of 6-acetyl-2,5-dimethyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrano[2,3-d]pyrimidin-7-one?
6-acetyl-2,5-dimethyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrano[2,3-d]pyrimidin-7-one has a molecular weight of 405.38 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-2,5-dimethyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrano[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 166067086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).