2-methyl-7-oxo-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrano[2,3-d]pyrimidine-6-carboxylic acid

C18H14F3N3O4 — CID 166067087

IUPAC2-methyl-7-oxo-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrano[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2)c2cc(C(=O)O)c(=O)oc2n1
InChIInChI=1S/C18H14F3N3O4/c1-8(10-4-3-5-11(6-10)18(19,20)21)22-14-12-7-13(16(25)26)17(27)28-15(12)24-9(2)23-14/h3-8H,1-2H3,(H,25,26)(H,22,23,24)/t8-/m1/s1
InChIKeyKBRVRPVDZSEZBX-MRVPVSSYSA-N
MW393.32 g/mol
LogP3.78
Rot. Bonds4

About 2-methyl-7-oxo-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrano[2,3-d]pyrimidine-6-carboxylic acid

2-methyl-7-oxo-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrano[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 166067087) has the molecular formula C18H14F3N3O4 and a molecular weight of 393.32 g/mol. Its IUPAC name is 2-methyl-7-oxo-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrano[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name2-methyl-7-oxo-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrano[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID166067087
Molecular FormulaC18H14F3N3O4
Molecular Weight393.32 g/mol
Exact Mass393.09
IUPAC Name2-methyl-7-oxo-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrano[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2)c2cc(C(=O)O)c(=O)oc2n1
InChIInChI=1S/C18H14F3N3O4/c1-8(10-4-3-5-11(6-10)18(19,20)21)22-14-12-7-13(16(25)26)17(27)28-15(12)24-9(2)23-14/h3-8H,1-2H3,(H,25,26)(H,22,23,24)/t8-/m1/s1
InChIKeyKBRVRPVDZSEZBX-MRVPVSSYSA-N
XLogP3.78
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.32
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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
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
6-acetyl-2,5-dimethyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrano[2,3-d]pyrimidin-7-one
CID 166067086
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 2-methyl-7-oxo-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrano[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 2-methyl-7-oxo-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrano[2,3-d]pyrimidine-6-carboxylic acid (CID 166067087) is 2-methyl-7-oxo-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrano[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 2-methyl-7-oxo-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrano[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 2-methyl-7-oxo-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrano[2,3-d]pyrimidine-6-carboxylic acid is Cc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2)c2cc(C(=O)O)c(=O)oc2n1.
What is the InChIKey of 2-methyl-7-oxo-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrano[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is KBRVRPVDZSEZBX-MRVPVSSYSA-N. The full InChI is InChI=1S/C18H14F3N3O4/c1-8(10-4-3-5-11(6-10)18(19,20)21)22-14-12-7-13(16(25)26)17(27)28-15(12)24-9(2)23-14/h3-8H,1-2H3,(H,25,26)(H,22,23,24)/t8-/m1/s1.
What are the key properties of 2-methyl-7-oxo-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrano[2,3-d]pyrimidine-6-carboxylic acid?
2-methyl-7-oxo-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrano[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 393.32 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-oxo-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrano[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 166067087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).