5-methoxy-2-[2-methyl-5-(2-oxopyrrolidin-1-yl)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one

C23H21F3N4O3 — CID 134469087

IUPAC5-methoxy-2-[2-methyl-5-(2-oxopyrrolidin-1-yl)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
SMILESCOc1cn(Cc2cc(F)c(F)c(F)c2)c(Nc2cc(N3CCCC3=O)ccc2C)nc1=O
InChIInChI=1S/C23H21F3N4O3/c1-13-5-6-15(30-7-3-4-20(30)31)10-18(13)27-23-28-22(32)19(33-2)12-29(23)11-14-8-16(24)21(26)17(25)9-14/h5-6,8-10,12H,3-4,7,11H2,1-2H3,(H,27,28,32)
InChIKeyRWQWLKAOWXEJLX-UHFFFAOYSA-N
MW458.44 g/mol
LogP3.90
Rot. Bonds6

About 5-methoxy-2-[2-methyl-5-(2-oxopyrrolidin-1-yl)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one

5-methoxy-2-[2-methyl-5-(2-oxopyrrolidin-1-yl)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one (PubChem CID 134469087) has the molecular formula C23H21F3N4O3 and a molecular weight of 458.44 g/mol. Its IUPAC name is 5-methoxy-2-[2-methyl-5-(2-oxopyrrolidin-1-yl)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-methoxy-2-[2-methyl-5-(2-oxopyrrolidin-1-yl)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
PubChem CID134469087
Molecular FormulaC23H21F3N4O3
Molecular Weight458.44 g/mol
Exact Mass458.16
IUPAC Name5-methoxy-2-[2-methyl-5-(2-oxopyrrolidin-1-yl)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
SMILESCOc1cn(Cc2cc(F)c(F)c(F)c2)c(Nc2cc(N3CCCC3=O)ccc2C)nc1=O
InChIInChI=1S/C23H21F3N4O3/c1-13-5-6-15(30-7-3-4-20(30)31)10-18(13)27-23-28-22(32)19(33-2)12-29(23)11-14-8-16(24)21(26)17(25)9-14/h5-6,8-10,12H,3-4,7,11H2,1-2H3,(H,27,28,32)
InChIKeyRWQWLKAOWXEJLX-UHFFFAOYSA-N
XLogP3.90
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.44
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-[2-methyl-5-(2-oxopyrrolidin-1-yl)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The IUPAC name of 5-methoxy-2-[2-methyl-5-(2-oxopyrrolidin-1-yl)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one (CID 134469087) is 5-methoxy-2-[2-methyl-5-(2-oxopyrrolidin-1-yl)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one.
What is the SMILES notation for 5-methoxy-2-[2-methyl-5-(2-oxopyrrolidin-1-yl)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The canonical SMILES for 5-methoxy-2-[2-methyl-5-(2-oxopyrrolidin-1-yl)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one is COc1cn(Cc2cc(F)c(F)c(F)c2)c(Nc2cc(N3CCCC3=O)ccc2C)nc1=O.
What is the InChIKey of 5-methoxy-2-[2-methyl-5-(2-oxopyrrolidin-1-yl)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The InChIKey is RWQWLKAOWXEJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O3/c1-13-5-6-15(30-7-3-4-20(30)31)10-18(13)27-23-28-22(32)19(33-2)12-29(23)11-14-8-16(24)21(26)17(25)9-14/h5-6,8-10,12H,3-4,7,11H2,1-2H3,(H,27,28,32).
What are the key properties of 5-methoxy-2-[2-methyl-5-(2-oxopyrrolidin-1-yl)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
5-methoxy-2-[2-methyl-5-(2-oxopyrrolidin-1-yl)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one has a molecular weight of 458.44 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-[2-methyl-5-(2-oxopyrrolidin-1-yl)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one is sourced from PubChem (CID 134469087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).