3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-(2-methylpiperidin-1-yl)pyrimidine-2,4-dione

C26H30F2N4O2 — CID 67143740

IUPAC3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-(2-methylpiperidin-1-yl)pyrimidine-2,4-dione
SMILESCc1c(N2CCCCC2C)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F
InChIInChI=1S/C26H30F2N4O2/c1-17-9-6-7-14-30(17)24-18(2)31(15-20-21(27)12-8-13-22(20)28)26(34)32(25(24)33)16-23(29)19-10-4-3-5-11-19/h3-5,8,10-13,17,23H,6-7,9,14-16,29H2,1-2H3/t17?,23-/m0/s1
InChIKeyBEAPPIQWTUCHCD-VXLWULRPSA-N
MW468.55 g/mol
LogP3.72
Rot. Bonds6

About 3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-(2-methylpiperidin-1-yl)pyrimidine-2,4-dione

3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-(2-methylpiperidin-1-yl)pyrimidine-2,4-dione (PubChem CID 67143740) has the molecular formula C26H30F2N4O2 and a molecular weight of 468.55 g/mol. Its IUPAC name is 3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-(2-methylpiperidin-1-yl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-(2-methylpiperidin-1-yl)pyrimidine-2,4-dione
PubChem CID67143740
Molecular FormulaC26H30F2N4O2
Molecular Weight468.55 g/mol
Exact Mass468.23
IUPAC Name3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-(2-methylpiperidin-1-yl)pyrimidine-2,4-dione
SMILESCc1c(N2CCCCC2C)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F
InChIInChI=1S/C26H30F2N4O2/c1-17-9-6-7-14-30(17)24-18(2)31(15-20-21(27)12-8-13-22(20)28)26(34)32(25(24)33)16-23(29)19-10-4-3-5-11-19/h3-5,8,10-13,17,23H,6-7,9,14-16,29H2,1-2H3/t17?,23-/m0/s1
InChIKeyBEAPPIQWTUCHCD-VXLWULRPSA-N
XLogP3.72
TPSA73.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-(2-methylpiperidin-1-yl)pyrimidine-2,4-dione?
The IUPAC name of 3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-(2-methylpiperidin-1-yl)pyrimidine-2,4-dione (CID 67143740) is 3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-(2-methylpiperidin-1-yl)pyrimidine-2,4-dione.
What is the SMILES notation for 3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-(2-methylpiperidin-1-yl)pyrimidine-2,4-dione?
The canonical SMILES for 3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-(2-methylpiperidin-1-yl)pyrimidine-2,4-dione is Cc1c(N2CCCCC2C)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F.
What is the InChIKey of 3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-(2-methylpiperidin-1-yl)pyrimidine-2,4-dione?
The InChIKey is BEAPPIQWTUCHCD-VXLWULRPSA-N. The full InChI is InChI=1S/C26H30F2N4O2/c1-17-9-6-7-14-30(17)24-18(2)31(15-20-21(27)12-8-13-22(20)28)26(34)32(25(24)33)16-23(29)19-10-4-3-5-11-19/h3-5,8,10-13,17,23H,6-7,9,14-16,29H2,1-2H3/t17?,23-/m0/s1.
What are the key properties of 3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-(2-methylpiperidin-1-yl)pyrimidine-2,4-dione?
3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-(2-methylpiperidin-1-yl)pyrimidine-2,4-dione has a molecular weight of 468.55 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-(2-methylpiperidin-1-yl)pyrimidine-2,4-dione is sourced from PubChem (CID 67143740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).