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

C22H21F3N4O2 — CID 166067081

IUPAC6-(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
SMILESCc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2)c2c(C)c(C3=CNCC3)c(=O)oc2n1
InChIInChI=1S/C22H21F3N4O2/c1-11-17(15-7-8-26-10-15)21(30)31-20-18(11)19(28-13(3)29-20)27-12(2)14-5-4-6-16(9-14)22(23,24)25/h4-6,9-10,12,26H,7-8H2,1-3H3,(H,27,28,29)/t12-/m1/s1
InChIKeyHFUMDIJGZDYKFU-GFCCVEGCSA-N
MW430.43 g/mol
LogP4.73
Rot. Bonds4

About 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

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 (PubChem CID 166067081) has the molecular formula C22H21F3N4O2 and a molecular weight of 430.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-(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
PubChem CID166067081
Molecular FormulaC22H21F3N4O2
Molecular Weight430.43 g/mol
Exact Mass430.16
IUPAC Name6-(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
SMILESCc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2)c2c(C)c(C3=CNCC3)c(=O)oc2n1
InChIInChI=1S/C22H21F3N4O2/c1-11-17(15-7-8-26-10-15)21(30)31-20-18(11)19(28-13(3)29-20)27-12(2)14-5-4-6-16(9-14)22(23,24)25/h4-6,9-10,12,26H,7-8H2,1-3H3,(H,27,28,29)/t12-/m1/s1
InChIKeyHFUMDIJGZDYKFU-GFCCVEGCSA-N
XLogP4.73
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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
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
ethyl 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-oxopyrano[2,3-d]pyrimidine-6-carboxylate
CID 166067088

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2)c2c(C)c(C3=CNCC3)c(=O)oc2n1.
What is the InChIKey of 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?
The InChIKey is HFUMDIJGZDYKFU-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H21F3N4O2/c1-11-17(15-7-8-26-10-15)21(30)31-20-18(11)19(28-13(3)29-20)27-12(2)14-5-4-6-16(9-14)22(23,24)25/h4-6,9-10,12,26H,7-8H2,1-3H3,(H,27,28,29)/t12-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 430.43 g/mol, XLogP of 4.73, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166067081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).