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

C22H22F3N3O4 — CID 134291123

IUPAC2-(4,5-dimethoxy-2-methylanilino)-5-(methoxymethyl)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
SMILESCOCc1cn(Cc2cc(F)c(F)c(F)c2)c(Nc2cc(OC)c(OC)cc2C)nc1=O
InChIInChI=1S/C22H22F3N3O4/c1-12-5-18(31-3)19(32-4)8-17(12)26-22-27-21(29)14(11-30-2)10-28(22)9-13-6-15(23)20(25)16(24)7-13/h5-8,10H,9,11H2,1-4H3,(H,26,27,29)
InChIKeyNPGQFTJOIFWBRJ-UHFFFAOYSA-N
MW449.43 g/mol
LogP3.92
Rot. Bonds8

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

2-(4,5-dimethoxy-2-methylanilino)-5-(methoxymethyl)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one (PubChem CID 134291123) has the molecular formula C22H22F3N3O4 and a molecular weight of 449.43 g/mol. Its IUPAC name is 2-(4,5-dimethoxy-2-methylanilino)-5-(methoxymethyl)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name2-(4,5-dimethoxy-2-methylanilino)-5-(methoxymethyl)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
PubChem CID134291123
Molecular FormulaC22H22F3N3O4
Molecular Weight449.43 g/mol
Exact Mass449.16
IUPAC Name2-(4,5-dimethoxy-2-methylanilino)-5-(methoxymethyl)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
SMILESCOCc1cn(Cc2cc(F)c(F)c(F)c2)c(Nc2cc(OC)c(OC)cc2C)nc1=O
InChIInChI=1S/C22H22F3N3O4/c1-12-5-18(31-3)19(32-4)8-17(12)26-22-27-21(29)14(11-30-2)10-28(22)9-13-6-15(23)20(25)16(24)7-13/h5-8,10H,9,11H2,1-4H3,(H,26,27,29)
InChIKeyNPGQFTJOIFWBRJ-UHFFFAOYSA-N
XLogP3.92
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.43
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 2-(4,5-dimethoxy-2-methylanilino)-5-(methoxymethyl)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The IUPAC name of 2-(4,5-dimethoxy-2-methylanilino)-5-(methoxymethyl)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one (CID 134291123) is 2-(4,5-dimethoxy-2-methylanilino)-5-(methoxymethyl)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one.
What is the SMILES notation for 2-(4,5-dimethoxy-2-methylanilino)-5-(methoxymethyl)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The canonical SMILES for 2-(4,5-dimethoxy-2-methylanilino)-5-(methoxymethyl)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one is COCc1cn(Cc2cc(F)c(F)c(F)c2)c(Nc2cc(OC)c(OC)cc2C)nc1=O.
What is the InChIKey of 2-(4,5-dimethoxy-2-methylanilino)-5-(methoxymethyl)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The InChIKey is NPGQFTJOIFWBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O4/c1-12-5-18(31-3)19(32-4)8-17(12)26-22-27-21(29)14(11-30-2)10-28(22)9-13-6-15(23)20(25)16(24)7-13/h5-8,10H,9,11H2,1-4H3,(H,26,27,29).
What are the key properties of 2-(4,5-dimethoxy-2-methylanilino)-5-(methoxymethyl)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
2-(4,5-dimethoxy-2-methylanilino)-5-(methoxymethyl)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one has a molecular weight of 449.43 g/mol, XLogP of 3.92, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dimethoxy-2-methylanilino)-5-(methoxymethyl)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one is sourced from PubChem (CID 134291123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).