2-(3-chloro-2-methylanilino)-5-methoxy-1-[(2,4,5-trifluorophenyl)methyl]pyrimidin-4-one

C19H15ClF3N3O2 — CID 134290625

IUPAC2-(3-chloro-2-methylanilino)-5-methoxy-1-[(2,4,5-trifluorophenyl)methyl]pyrimidin-4-one
SMILESCOc1cn(Cc2cc(F)c(F)cc2F)c(Nc2cccc(Cl)c2C)nc1=O
InChIInChI=1S/C19H15ClF3N3O2/c1-10-12(20)4-3-5-16(10)24-19-25-18(27)17(28-2)9-26(19)8-11-6-14(22)15(23)7-13(11)21/h3-7,9H,8H2,1-2H3,(H,24,25,27)
InChIKeyDUYWPZKCXCKSPM-UHFFFAOYSA-N
MW409.80 g/mol
LogP4.42
Rot. Bonds5

About 2-(3-chloro-2-methylanilino)-5-methoxy-1-[(2,4,5-trifluorophenyl)methyl]pyrimidin-4-one

2-(3-chloro-2-methylanilino)-5-methoxy-1-[(2,4,5-trifluorophenyl)methyl]pyrimidin-4-one (PubChem CID 134290625) has the molecular formula C19H15ClF3N3O2 and a molecular weight of 409.80 g/mol. Its IUPAC name is 2-(3-chloro-2-methylanilino)-5-methoxy-1-[(2,4,5-trifluorophenyl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name2-(3-chloro-2-methylanilino)-5-methoxy-1-[(2,4,5-trifluorophenyl)methyl]pyrimidin-4-one
PubChem CID134290625
Molecular FormulaC19H15ClF3N3O2
Molecular Weight409.80 g/mol
Exact Mass409.08
IUPAC Name2-(3-chloro-2-methylanilino)-5-methoxy-1-[(2,4,5-trifluorophenyl)methyl]pyrimidin-4-one
SMILESCOc1cn(Cc2cc(F)c(F)cc2F)c(Nc2cccc(Cl)c2C)nc1=O
InChIInChI=1S/C19H15ClF3N3O2/c1-10-12(20)4-3-5-16(10)24-19-25-18(27)17(28-2)9-26(19)8-11-6-14(22)15(23)7-13(11)21/h3-7,9H,8H2,1-2H3,(H,24,25,27)
InChIKeyDUYWPZKCXCKSPM-UHFFFAOYSA-N
XLogP4.42
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.80
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-methylanilino)-5-methoxy-1-[(2,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The IUPAC name of 2-(3-chloro-2-methylanilino)-5-methoxy-1-[(2,4,5-trifluorophenyl)methyl]pyrimidin-4-one (CID 134290625) is 2-(3-chloro-2-methylanilino)-5-methoxy-1-[(2,4,5-trifluorophenyl)methyl]pyrimidin-4-one.
What is the SMILES notation for 2-(3-chloro-2-methylanilino)-5-methoxy-1-[(2,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The canonical SMILES for 2-(3-chloro-2-methylanilino)-5-methoxy-1-[(2,4,5-trifluorophenyl)methyl]pyrimidin-4-one is COc1cn(Cc2cc(F)c(F)cc2F)c(Nc2cccc(Cl)c2C)nc1=O.
What is the InChIKey of 2-(3-chloro-2-methylanilino)-5-methoxy-1-[(2,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The InChIKey is DUYWPZKCXCKSPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF3N3O2/c1-10-12(20)4-3-5-16(10)24-19-25-18(27)17(28-2)9-26(19)8-11-6-14(22)15(23)7-13(11)21/h3-7,9H,8H2,1-2H3,(H,24,25,27).
What are the key properties of 2-(3-chloro-2-methylanilino)-5-methoxy-1-[(2,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
2-(3-chloro-2-methylanilino)-5-methoxy-1-[(2,4,5-trifluorophenyl)methyl]pyrimidin-4-one has a molecular weight of 409.80 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-methylanilino)-5-methoxy-1-[(2,4,5-trifluorophenyl)methyl]pyrimidin-4-one is sourced from PubChem (CID 134290625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).