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

C30H31F2N5O4S — CID 67143752

IUPAC3-[(2R)-2-amino-2-phenylethyl]-5-[4-(benzenesulfonyl)piperazin-1-yl]-1-[(2,6-difluorophenyl)methyl]-6-methylpyrimidine-2,4-dione
SMILESCc1c(N2CCN(S(=O)(=O)c3ccccc3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F
InChIInChI=1S/C30H31F2N5O4S/c1-21-28(34-15-17-35(18-16-34)42(40,41)23-11-6-3-7-12-23)29(38)37(20-27(33)22-9-4-2-5-10-22)30(39)36(21)19-24-25(31)13-8-14-26(24)32/h2-14,27H,15-20,33H2,1H3/t27-/m0/s1
InChIKeySBRDJYAUKFAATI-MHZLTWQESA-N
MW595.67 g/mol
LogP2.86
Rot. Bonds8

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

3-[(2R)-2-amino-2-phenylethyl]-5-[4-(benzenesulfonyl)piperazin-1-yl]-1-[(2,6-difluorophenyl)methyl]-6-methylpyrimidine-2,4-dione (PubChem CID 67143752) has the molecular formula C30H31F2N5O4S and a molecular weight of 595.67 g/mol. Its IUPAC name is 3-[(2R)-2-amino-2-phenylethyl]-5-[4-(benzenesulfonyl)piperazin-1-yl]-1-[(2,6-difluorophenyl)methyl]-6-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[(2R)-2-amino-2-phenylethyl]-5-[4-(benzenesulfonyl)piperazin-1-yl]-1-[(2,6-difluorophenyl)methyl]-6-methylpyrimidine-2,4-dione
PubChem CID67143752
Molecular FormulaC30H31F2N5O4S
Molecular Weight595.67 g/mol
Exact Mass595.21
IUPAC Name3-[(2R)-2-amino-2-phenylethyl]-5-[4-(benzenesulfonyl)piperazin-1-yl]-1-[(2,6-difluorophenyl)methyl]-6-methylpyrimidine-2,4-dione
SMILESCc1c(N2CCN(S(=O)(=O)c3ccccc3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F
InChIInChI=1S/C30H31F2N5O4S/c1-21-28(34-15-17-35(18-16-34)42(40,41)23-11-6-3-7-12-23)29(38)37(20-27(33)22-9-4-2-5-10-22)30(39)36(21)19-24-25(31)13-8-14-26(24)32/h2-14,27H,15-20,33H2,1H3/t27-/m0/s1
InChIKeySBRDJYAUKFAATI-MHZLTWQESA-N
XLogP2.86
TPSA110.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.67
LogP ≤ 52.86
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]-5-[4-(benzenesulfonyl)piperazin-1-yl]-1-[(2,6-difluorophenyl)methyl]-6-methylpyrimidine-2,4-dione?
The IUPAC name of 3-[(2R)-2-amino-2-phenylethyl]-5-[4-(benzenesulfonyl)piperazin-1-yl]-1-[(2,6-difluorophenyl)methyl]-6-methylpyrimidine-2,4-dione (CID 67143752) is 3-[(2R)-2-amino-2-phenylethyl]-5-[4-(benzenesulfonyl)piperazin-1-yl]-1-[(2,6-difluorophenyl)methyl]-6-methylpyrimidine-2,4-dione.
What is the SMILES notation for 3-[(2R)-2-amino-2-phenylethyl]-5-[4-(benzenesulfonyl)piperazin-1-yl]-1-[(2,6-difluorophenyl)methyl]-6-methylpyrimidine-2,4-dione?
The canonical SMILES for 3-[(2R)-2-amino-2-phenylethyl]-5-[4-(benzenesulfonyl)piperazin-1-yl]-1-[(2,6-difluorophenyl)methyl]-6-methylpyrimidine-2,4-dione is Cc1c(N2CCN(S(=O)(=O)c3ccccc3)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]-5-[4-(benzenesulfonyl)piperazin-1-yl]-1-[(2,6-difluorophenyl)methyl]-6-methylpyrimidine-2,4-dione?
The InChIKey is SBRDJYAUKFAATI-MHZLTWQESA-N. The full InChI is InChI=1S/C30H31F2N5O4S/c1-21-28(34-15-17-35(18-16-34)42(40,41)23-11-6-3-7-12-23)29(38)37(20-27(33)22-9-4-2-5-10-22)30(39)36(21)19-24-25(31)13-8-14-26(24)32/h2-14,27H,15-20,33H2,1H3/t27-/m0/s1.
What are the key properties of 3-[(2R)-2-amino-2-phenylethyl]-5-[4-(benzenesulfonyl)piperazin-1-yl]-1-[(2,6-difluorophenyl)methyl]-6-methylpyrimidine-2,4-dione?
3-[(2R)-2-amino-2-phenylethyl]-5-[4-(benzenesulfonyl)piperazin-1-yl]-1-[(2,6-difluorophenyl)methyl]-6-methylpyrimidine-2,4-dione has a molecular weight of 595.67 g/mol, XLogP of 2.86, 8 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]-5-[4-(benzenesulfonyl)piperazin-1-yl]-1-[(2,6-difluorophenyl)methyl]-6-methylpyrimidine-2,4-dione is sourced from PubChem (CID 67143752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).