3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]pyrimidine-2,4-dione

C32H32F4N6O4 — CID 67142732

IUPAC3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]pyrimidine-2,4-dione
SMILESCc1c(N2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIInChI=1S/C32H32F4N6O4/c1-21-29(39-15-13-38(14-16-39)18-22-7-5-10-24(17-22)42(45)46)30(43)41(20-28(37)23-8-3-2-4-9-23)31(44)40(21)19-25-26(32(34,35)36)11-6-12-27(25)33/h2-12,17,28H,13-16,18-20,37H2,1H3/t28-/m0/s1
InChIKeyNAGZEMJCNODDCR-NDEPHWFRSA-N
MW640.64 g/mol
LogP4.46
Rot. Bonds9

About 3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]pyrimidine-2,4-dione

3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]pyrimidine-2,4-dione (PubChem CID 67142732) has the molecular formula C32H32F4N6O4 and a molecular weight of 640.64 g/mol. Its IUPAC name is 3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]pyrimidine-2,4-dione
PubChem CID67142732
Molecular FormulaC32H32F4N6O4
Molecular Weight640.64 g/mol
Exact Mass640.24
IUPAC Name3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]pyrimidine-2,4-dione
SMILESCc1c(N2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIInChI=1S/C32H32F4N6O4/c1-21-29(39-15-13-38(14-16-39)18-22-7-5-10-24(17-22)42(45)46)30(43)41(20-28(37)23-8-3-2-4-9-23)31(44)40(21)19-25-26(32(34,35)36)11-6-12-27(25)33/h2-12,17,28H,13-16,18-20,37H2,1H3/t28-/m0/s1
InChIKeyNAGZEMJCNODDCR-NDEPHWFRSA-N
XLogP4.46
TPSA119.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.64
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]pyrimidine-2,4-dione?
The IUPAC name of 3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]pyrimidine-2,4-dione (CID 67142732) is 3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]pyrimidine-2,4-dione?
The canonical SMILES for 3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]pyrimidine-2,4-dione is Cc1c(N2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F.
What is the InChIKey of 3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]pyrimidine-2,4-dione?
The InChIKey is NAGZEMJCNODDCR-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H32F4N6O4/c1-21-29(39-15-13-38(14-16-39)18-22-7-5-10-24(17-22)42(45)46)30(43)41(20-28(37)23-8-3-2-4-9-23)31(44)40(21)19-25-26(32(34,35)36)11-6-12-27(25)33/h2-12,17,28H,13-16,18-20,37H2,1H3/t28-/m0/s1.
What are the key properties of 3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]pyrimidine-2,4-dione?
3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]pyrimidine-2,4-dione has a molecular weight of 640.64 g/mol, XLogP of 4.46, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 67142732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).