methyl 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-7-oxopyrano[2,3-d]pyrimidine-6-carboxylate

C19H17F3N4O4 — CID 166067085

IUPACmethyl 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-7-oxopyrano[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1cc2c(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)nc(C)nc2oc1=O
InChIInChI=1S/C19H17F3N4O4/c1-8(10-4-11(19(20,21)22)6-12(23)5-10)24-15-13-7-14(17(27)29-3)18(28)30-16(13)26-9(2)25-15/h4-8H,23H2,1-3H3,(H,24,25,26)/t8-/m1/s1
InChIKeyPMESINLLHDPUIX-MRVPVSSYSA-N
MW422.36 g/mol
LogP3.45
Rot. Bonds4

About methyl 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-7-oxopyrano[2,3-d]pyrimidine-6-carboxylate

methyl 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-7-oxopyrano[2,3-d]pyrimidine-6-carboxylate (PubChem CID 166067085) has the molecular formula C19H17F3N4O4 and a molecular weight of 422.36 g/mol. Its IUPAC name is methyl 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-7-oxopyrano[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-7-oxopyrano[2,3-d]pyrimidine-6-carboxylate
PubChem CID166067085
Molecular FormulaC19H17F3N4O4
Molecular Weight422.36 g/mol
Exact Mass422.12
IUPAC Namemethyl 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-7-oxopyrano[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1cc2c(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)nc(C)nc2oc1=O
InChIInChI=1S/C19H17F3N4O4/c1-8(10-4-11(19(20,21)22)6-12(23)5-10)24-15-13-7-14(17(27)29-3)18(28)30-16(13)26-9(2)25-15/h4-8H,23H2,1-3H3,(H,24,25,26)/t8-/m1/s1
InChIKeyPMESINLLHDPUIX-MRVPVSSYSA-N
XLogP3.45
TPSA120.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.36
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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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-(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
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
4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-(4-methylpiperazine-1-carbonyl)pyrano[2,3-d]pyrimidin-7-one
CID 166067089

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-7-oxopyrano[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of methyl 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-7-oxopyrano[2,3-d]pyrimidine-6-carboxylate (CID 166067085) is methyl 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-7-oxopyrano[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-7-oxopyrano[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-7-oxopyrano[2,3-d]pyrimidine-6-carboxylate is COC(=O)c1cc2c(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)nc(C)nc2oc1=O.
What is the InChIKey of methyl 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-7-oxopyrano[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is PMESINLLHDPUIX-MRVPVSSYSA-N. The full InChI is InChI=1S/C19H17F3N4O4/c1-8(10-4-11(19(20,21)22)6-12(23)5-10)24-15-13-7-14(17(27)29-3)18(28)30-16(13)26-9(2)25-15/h4-8H,23H2,1-3H3,(H,24,25,26)/t8-/m1/s1.
What are the key properties of methyl 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-7-oxopyrano[2,3-d]pyrimidine-6-carboxylate?
methyl 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-7-oxopyrano[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 422.36 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-7-oxopyrano[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 166067085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).