2-[5-(2-azabicyclo[2.2.1]heptan-2-yl)-2-methylanilino]-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one

C24H22F4N4O — CID 134291436

IUPAC2-[5-(2-azabicyclo[2.2.1]heptan-2-yl)-2-methylanilino]-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
SMILESCc1ccc(N2CC3CCC2C3)cc1Nc1nc(=O)c(F)cn1Cc1cc(F)c(F)c(F)c1
InChIInChI=1S/C24H22F4N4O/c1-13-2-4-17(32-11-14-3-5-16(32)6-14)9-21(13)29-24-30-23(33)20(27)12-31(24)10-15-7-18(25)22(28)19(26)8-15/h2,4,7-9,12,14,16H,3,5-6,10-11H2,1H3,(H,29,30,33)
InChIKeyRINKTRDQTLKEQH-UHFFFAOYSA-N
MW458.46 g/mol
LogP4.89
Rot. Bonds5

About 2-[5-(2-azabicyclo[2.2.1]heptan-2-yl)-2-methylanilino]-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one

2-[5-(2-azabicyclo[2.2.1]heptan-2-yl)-2-methylanilino]-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one (PubChem CID 134291436) has the molecular formula C24H22F4N4O and a molecular weight of 458.46 g/mol. Its IUPAC name is 2-[5-(2-azabicyclo[2.2.1]heptan-2-yl)-2-methylanilino]-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name2-[5-(2-azabicyclo[2.2.1]heptan-2-yl)-2-methylanilino]-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
PubChem CID134291436
Molecular FormulaC24H22F4N4O
Molecular Weight458.46 g/mol
Exact Mass458.17
IUPAC Name2-[5-(2-azabicyclo[2.2.1]heptan-2-yl)-2-methylanilino]-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
SMILESCc1ccc(N2CC3CCC2C3)cc1Nc1nc(=O)c(F)cn1Cc1cc(F)c(F)c(F)c1
InChIInChI=1S/C24H22F4N4O/c1-13-2-4-17(32-11-14-3-5-16(32)6-14)9-21(13)29-24-30-23(33)20(27)12-31(24)10-15-7-18(25)22(28)19(26)8-15/h2,4,7-9,12,14,16H,3,5-6,10-11H2,1H3,(H,29,30,33)
InChIKeyRINKTRDQTLKEQH-UHFFFAOYSA-N
XLogP4.89
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.46
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[5-(2-azabicyclo[2.2.1]heptan-2-yl)-2-methylanilino]-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The IUPAC name of 2-[5-(2-azabicyclo[2.2.1]heptan-2-yl)-2-methylanilino]-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one (CID 134291436) is 2-[5-(2-azabicyclo[2.2.1]heptan-2-yl)-2-methylanilino]-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one.
What is the SMILES notation for 2-[5-(2-azabicyclo[2.2.1]heptan-2-yl)-2-methylanilino]-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The canonical SMILES for 2-[5-(2-azabicyclo[2.2.1]heptan-2-yl)-2-methylanilino]-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one is Cc1ccc(N2CC3CCC2C3)cc1Nc1nc(=O)c(F)cn1Cc1cc(F)c(F)c(F)c1.
What is the InChIKey of 2-[5-(2-azabicyclo[2.2.1]heptan-2-yl)-2-methylanilino]-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The InChIKey is RINKTRDQTLKEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F4N4O/c1-13-2-4-17(32-11-14-3-5-16(32)6-14)9-21(13)29-24-30-23(33)20(27)12-31(24)10-15-7-18(25)22(28)19(26)8-15/h2,4,7-9,12,14,16H,3,5-6,10-11H2,1H3,(H,29,30,33).
What are the key properties of 2-[5-(2-azabicyclo[2.2.1]heptan-2-yl)-2-methylanilino]-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
2-[5-(2-azabicyclo[2.2.1]heptan-2-yl)-2-methylanilino]-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one has a molecular weight of 458.46 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-azabicyclo[2.2.1]heptan-2-yl)-2-methylanilino]-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one is sourced from PubChem (CID 134291436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).