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

C30H31F2N5O3 — CID 67143348

IUPAC3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-5-[4-(2-hydroxyphenyl)piperazin-1-yl]-6-methylpyrimidine-2,4-dione
SMILESCc1c(N2CCN(c3ccccc3O)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F
InChIInChI=1S/C30H31F2N5O3/c1-20-28(35-16-14-34(15-17-35)26-12-5-6-13-27(26)38)29(39)37(19-25(33)21-8-3-2-4-9-21)30(40)36(20)18-22-23(31)10-7-11-24(22)32/h2-13,25,38H,14-19,33H2,1H3/t25-/m0/s1
InChIKeyAHMLBVGTHLCCBH-VWLOTQADSA-N
MW547.61 g/mol
LogP3.38
Rot. Bonds7

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

3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-5-[4-(2-hydroxyphenyl)piperazin-1-yl]-6-methylpyrimidine-2,4-dione (PubChem CID 67143348) has the molecular formula C30H31F2N5O3 and a molecular weight of 547.61 g/mol. Its IUPAC name is 3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-5-[4-(2-hydroxyphenyl)piperazin-1-yl]-6-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-5-[4-(2-hydroxyphenyl)piperazin-1-yl]-6-methylpyrimidine-2,4-dione
PubChem CID67143348
Molecular FormulaC30H31F2N5O3
Molecular Weight547.61 g/mol
Exact Mass547.24
IUPAC Name3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-5-[4-(2-hydroxyphenyl)piperazin-1-yl]-6-methylpyrimidine-2,4-dione
SMILESCc1c(N2CCN(c3ccccc3O)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F
InChIInChI=1S/C30H31F2N5O3/c1-20-28(35-16-14-34(15-17-35)26-12-5-6-13-27(26)38)29(39)37(19-25(33)21-8-3-2-4-9-21)30(40)36(20)18-22-23(31)10-7-11-24(22)32/h2-13,25,38H,14-19,33H2,1H3/t25-/m0/s1
InChIKeyAHMLBVGTHLCCBH-VWLOTQADSA-N
XLogP3.38
TPSA96.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.61
LogP ≤ 53.38
H-Bond Donors ≤ 52
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-(2-hydroxyphenyl)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-(2-hydroxyphenyl)piperazin-1-yl]-6-methylpyrimidine-2,4-dione (CID 67143348) is 3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-5-[4-(2-hydroxyphenyl)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-(2-hydroxyphenyl)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-(2-hydroxyphenyl)piperazin-1-yl]-6-methylpyrimidine-2,4-dione is Cc1c(N2CCN(c3ccccc3O)CC2)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]-5-[4-(2-hydroxyphenyl)piperazin-1-yl]-6-methylpyrimidine-2,4-dione?
The InChIKey is AHMLBVGTHLCCBH-VWLOTQADSA-N. The full InChI is InChI=1S/C30H31F2N5O3/c1-20-28(35-16-14-34(15-17-35)26-12-5-6-13-27(26)38)29(39)37(19-25(33)21-8-3-2-4-9-21)30(40)36(20)18-22-23(31)10-7-11-24(22)32/h2-13,25,38H,14-19,33H2,1H3/t25-/m0/s1.
What are the key properties of 3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-5-[4-(2-hydroxyphenyl)piperazin-1-yl]-6-methylpyrimidine-2,4-dione?
3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-5-[4-(2-hydroxyphenyl)piperazin-1-yl]-6-methylpyrimidine-2,4-dione has a molecular weight of 547.61 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 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-(2-hydroxyphenyl)piperazin-1-yl]-6-methylpyrimidine-2,4-dione is sourced from PubChem (CID 67143348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).