3-[(2R)-2-amino-2-phenylethyl]-5-(2-fluorophenyl)-6-methyl-1-[(2-methylphenyl)methyl]pyrimidine-2,4-dione

C27H26FN3O2 — CID 11272935

IUPAC3-[(2R)-2-amino-2-phenylethyl]-5-(2-fluorophenyl)-6-methyl-1-[(2-methylphenyl)methyl]pyrimidine-2,4-dione
SMILESCc1ccccc1Cn1c(C)c(-c2ccccc2F)c(=O)n(C[C@H](N)c2ccccc2)c1=O
InChIInChI=1S/C27H26FN3O2/c1-18-10-6-7-13-21(18)16-30-19(2)25(22-14-8-9-15-23(22)28)26(32)31(27(30)33)17-24(29)20-11-4-3-5-12-20/h3-15,24H,16-17,29H2,1-2H3/t24-/m0/s1
InChIKeySMXIJVUDYFESLM-DEOSSOPVSA-N
MW443.52 g/mol
LogP4.18
Rot. Bonds6

About 3-[(2R)-2-amino-2-phenylethyl]-5-(2-fluorophenyl)-6-methyl-1-[(2-methylphenyl)methyl]pyrimidine-2,4-dione

3-[(2R)-2-amino-2-phenylethyl]-5-(2-fluorophenyl)-6-methyl-1-[(2-methylphenyl)methyl]pyrimidine-2,4-dione (PubChem CID 11272935) has the molecular formula C27H26FN3O2 and a molecular weight of 443.52 g/mol. Its IUPAC name is 3-[(2R)-2-amino-2-phenylethyl]-5-(2-fluorophenyl)-6-methyl-1-[(2-methylphenyl)methyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[(2R)-2-amino-2-phenylethyl]-5-(2-fluorophenyl)-6-methyl-1-[(2-methylphenyl)methyl]pyrimidine-2,4-dione
PubChem CID11272935
Molecular FormulaC27H26FN3O2
Molecular Weight443.52 g/mol
Exact Mass443.20
IUPAC Name3-[(2R)-2-amino-2-phenylethyl]-5-(2-fluorophenyl)-6-methyl-1-[(2-methylphenyl)methyl]pyrimidine-2,4-dione
SMILESCc1ccccc1Cn1c(C)c(-c2ccccc2F)c(=O)n(C[C@H](N)c2ccccc2)c1=O
InChIInChI=1S/C27H26FN3O2/c1-18-10-6-7-13-21(18)16-30-19(2)25(22-14-8-9-15-23(22)28)26(32)31(27(30)33)17-24(29)20-11-4-3-5-12-20/h3-15,24H,16-17,29H2,1-2H3/t24-/m0/s1
InChIKeySMXIJVUDYFESLM-DEOSSOPVSA-N
XLogP4.18
TPSA70.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.52
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-amino-2-phenylethyl]-5-(2-fluorophenyl)-6-methyl-1-[(2-methylphenyl)methyl]pyrimidine-2,4-dione?
The IUPAC name of 3-[(2R)-2-amino-2-phenylethyl]-5-(2-fluorophenyl)-6-methyl-1-[(2-methylphenyl)methyl]pyrimidine-2,4-dione (CID 11272935) is 3-[(2R)-2-amino-2-phenylethyl]-5-(2-fluorophenyl)-6-methyl-1-[(2-methylphenyl)methyl]pyrimidine-2,4-dione.
What is the SMILES notation for 3-[(2R)-2-amino-2-phenylethyl]-5-(2-fluorophenyl)-6-methyl-1-[(2-methylphenyl)methyl]pyrimidine-2,4-dione?
The canonical SMILES for 3-[(2R)-2-amino-2-phenylethyl]-5-(2-fluorophenyl)-6-methyl-1-[(2-methylphenyl)methyl]pyrimidine-2,4-dione is Cc1ccccc1Cn1c(C)c(-c2ccccc2F)c(=O)n(C[C@H](N)c2ccccc2)c1=O.
What is the InChIKey of 3-[(2R)-2-amino-2-phenylethyl]-5-(2-fluorophenyl)-6-methyl-1-[(2-methylphenyl)methyl]pyrimidine-2,4-dione?
The InChIKey is SMXIJVUDYFESLM-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H26FN3O2/c1-18-10-6-7-13-21(18)16-30-19(2)25(22-14-8-9-15-23(22)28)26(32)31(27(30)33)17-24(29)20-11-4-3-5-12-20/h3-15,24H,16-17,29H2,1-2H3/t24-/m0/s1.
What are the key properties of 3-[(2R)-2-amino-2-phenylethyl]-5-(2-fluorophenyl)-6-methyl-1-[(2-methylphenyl)methyl]pyrimidine-2,4-dione?
3-[(2R)-2-amino-2-phenylethyl]-5-(2-fluorophenyl)-6-methyl-1-[(2-methylphenyl)methyl]pyrimidine-2,4-dione has a molecular weight of 443.52 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-amino-2-phenylethyl]-5-(2-fluorophenyl)-6-methyl-1-[(2-methylphenyl)methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 11272935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).