3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-5-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-6-methylpyrimidine-2,4-dione

C32H35F2N5O3 — CID 67144509

IUPAC3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-5-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-6-methylpyrimidine-2,4-dione
SMILESCOc1cccc(CN2CCN(c3c(C)n(Cc4c(F)cccc4F)c(=O)n(C[C@H](N)c4ccccc4)c3=O)CC2)c1
InChIInChI=1S/C32H35F2N5O3/c1-22-30(37-16-14-36(15-17-37)19-23-8-6-11-25(18-23)42-2)31(40)39(21-29(35)24-9-4-3-5-10-24)32(41)38(22)20-26-27(33)12-7-13-28(26)34/h3-13,18,29H,14-17,19-21,35H2,1-2H3/t29-/m0/s1
InChIKeyRNOMCVVFZXWAEM-LJAQVGFWSA-N
MW575.66 g/mol
LogP3.68
Rot. Bonds9

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

3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-5-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-6-methylpyrimidine-2,4-dione (PubChem CID 67144509) has the molecular formula C32H35F2N5O3 and a molecular weight of 575.66 g/mol. Its IUPAC name is 3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-5-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-6-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-5-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-6-methylpyrimidine-2,4-dione
PubChem CID67144509
Molecular FormulaC32H35F2N5O3
Molecular Weight575.66 g/mol
Exact Mass575.27
IUPAC Name3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-5-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-6-methylpyrimidine-2,4-dione
SMILESCOc1cccc(CN2CCN(c3c(C)n(Cc4c(F)cccc4F)c(=O)n(C[C@H](N)c4ccccc4)c3=O)CC2)c1
InChIInChI=1S/C32H35F2N5O3/c1-22-30(37-16-14-36(15-17-37)19-23-8-6-11-25(18-23)42-2)31(40)39(21-29(35)24-9-4-3-5-10-24)32(41)38(22)20-26-27(33)12-7-13-28(26)34/h3-13,18,29H,14-17,19-21,35H2,1-2H3/t29-/m0/s1
InChIKeyRNOMCVVFZXWAEM-LJAQVGFWSA-N
XLogP3.68
TPSA85.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.66
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-5-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-6-methylpyrimidine-2,4-dione?
The IUPAC name of 3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-5-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-6-methylpyrimidine-2,4-dione (CID 67144509) is 3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-5-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-6-methylpyrimidine-2,4-dione.
What is the SMILES notation for 3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-5-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-6-methylpyrimidine-2,4-dione?
The canonical SMILES for 3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-5-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-6-methylpyrimidine-2,4-dione is COc1cccc(CN2CCN(c3c(C)n(Cc4c(F)cccc4F)c(=O)n(C[C@H](N)c4ccccc4)c3=O)CC2)c1.
What is the InChIKey of 3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-5-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-6-methylpyrimidine-2,4-dione?
The InChIKey is RNOMCVVFZXWAEM-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H35F2N5O3/c1-22-30(37-16-14-36(15-17-37)19-23-8-6-11-25(18-23)42-2)31(40)39(21-29(35)24-9-4-3-5-10-24)32(41)38(22)20-26-27(33)12-7-13-28(26)34/h3-13,18,29H,14-17,19-21,35H2,1-2H3/t29-/m0/s1.
What are the key properties of 3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-5-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-6-methylpyrimidine-2,4-dione?
3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-5-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-6-methylpyrimidine-2,4-dione has a molecular weight of 575.66 g/mol, XLogP of 3.68, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-5-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-6-methylpyrimidine-2,4-dione is sourced from PubChem (CID 67144509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).