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

C33H32F4N6O2S — CID 53239184

IUPAC3-[(2R)-2-amino-2-phenylethyl]-5-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione
SMILESCc1c(N2CCN(Cc3nc4ccccc4s3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIInChI=1S/C33H32F4N6O2S/c1-21-30(41-16-14-40(15-17-41)20-29-39-27-12-5-6-13-28(27)46-29)31(44)43(19-26(38)22-8-3-2-4-9-22)32(45)42(21)18-23-24(33(35,36)37)10-7-11-25(23)34/h2-13,26H,14-20,38H2,1H3/t26-/m0/s1
InChIKeyDUWFGEMMZDOIBM-SANMLTNESA-N
MW652.72 g/mol
LogP5.16
Rot. Bonds8

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

3-[(2R)-2-amino-2-phenylethyl]-5-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione (PubChem CID 53239184) has the molecular formula C33H32F4N6O2S and a molecular weight of 652.72 g/mol. Its IUPAC name is 3-[(2R)-2-amino-2-phenylethyl]-5-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[(2R)-2-amino-2-phenylethyl]-5-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione
PubChem CID53239184
Molecular FormulaC33H32F4N6O2S
Molecular Weight652.72 g/mol
Exact Mass652.22
IUPAC Name3-[(2R)-2-amino-2-phenylethyl]-5-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione
SMILESCc1c(N2CCN(Cc3nc4ccccc4s3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIInChI=1S/C33H32F4N6O2S/c1-21-30(41-16-14-40(15-17-41)20-29-39-27-12-5-6-13-28(27)46-29)31(44)43(19-26(38)22-8-3-2-4-9-22)32(45)42(21)18-23-24(33(35,36)37)10-7-11-25(23)34/h2-13,26H,14-20,38H2,1H3/t26-/m0/s1
InChIKeyDUWFGEMMZDOIBM-SANMLTNESA-N
XLogP5.16
TPSA89.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.72
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[(2R)-2-amino-2-phenylethyl]-5-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione with MolForge

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Related Compounds

N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-6-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-1,3-benzothiazole-2-carboxamide
CID 25141702
Benzo[d]thiazol-2-yl(4-(2-(trifluoromethyl)phenyl)piperidin-1-yl)methanone
CID 117606941
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-methylacetamide
CID 2564019
5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-diazinan-4-one
CID 134612194
5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-diazinan-4-one
CID 134612224
US10500194, Example 30
CID 135350633
US10710967, Example 272
CID 155883488
US10710967, Example 273
CID 155883489
N-[4-[5-(1,3-benzothiazol-2-yl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidin-4-yl]phenyl]acetamide
CID 4581560
1-[2-[4-(1,3-Benzothiazol-2-ylmethyl)anilino]propanoyl]imidazolidin-2-one
CID 45353956
1-[1-(1,3-Benzothiazol-2-ylmethyl)piperidin-4-yl]-1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea
CID 126711546
1-[1-(1,3-benzothiazol-2-ylmethyl)-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
CID 19081296

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-amino-2-phenylethyl]-5-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione?
The IUPAC name of 3-[(2R)-2-amino-2-phenylethyl]-5-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione (CID 53239184) is 3-[(2R)-2-amino-2-phenylethyl]-5-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione.
What is the SMILES notation for 3-[(2R)-2-amino-2-phenylethyl]-5-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione?
The canonical SMILES for 3-[(2R)-2-amino-2-phenylethyl]-5-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione is Cc1c(N2CCN(Cc3nc4ccccc4s3)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]-5-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione?
The InChIKey is DUWFGEMMZDOIBM-SANMLTNESA-N. The full InChI is InChI=1S/C33H32F4N6O2S/c1-21-30(41-16-14-40(15-17-41)20-29-39-27-12-5-6-13-28(27)46-29)31(44)43(19-26(38)22-8-3-2-4-9-22)32(45)42(21)18-23-24(33(35,36)37)10-7-11-25(23)34/h2-13,26H,14-20,38H2,1H3/t26-/m0/s1.
What are the key properties of 3-[(2R)-2-amino-2-phenylethyl]-5-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione?
3-[(2R)-2-amino-2-phenylethyl]-5-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione has a molecular weight of 652.72 g/mol, XLogP of 5.16, 8 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]-5-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione is sourced from PubChem (CID 53239184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).