6-amino-1-benzyl-5-[5-(2,5-difluorobenzoyl)-4-propan-2-yl-1,3-thiazol-2-yl]-3-methylpyrimidine-2,4-dione

C25H22F2N4O3S — CID 2101022

IUPAC6-amino-1-benzyl-5-[5-(2,5-difluorobenzoyl)-4-propan-2-yl-1,3-thiazol-2-yl]-3-methylpyrimidine-2,4-dione
SMILESCC(C)c1nc(-c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)sc1C(=O)c1cc(F)ccc1F
InChIInChI=1S/C25H22F2N4O3S/c1-13(2)19-21(20(32)16-11-15(26)9-10-17(16)27)35-23(29-19)18-22(28)31(25(34)30(3)24(18)33)12-14-7-5-4-6-8-14/h4-11,13H,12,28H2,1-3H3
InChIKeyWPUNODBLTFKZQF-UHFFFAOYSA-N
MW496.54 g/mol
LogP3.93
Rot. Bonds6

About 6-amino-1-benzyl-5-[5-(2,5-difluorobenzoyl)-4-propan-2-yl-1,3-thiazol-2-yl]-3-methylpyrimidine-2,4-dione

6-amino-1-benzyl-5-[5-(2,5-difluorobenzoyl)-4-propan-2-yl-1,3-thiazol-2-yl]-3-methylpyrimidine-2,4-dione (PubChem CID 2101022) has the molecular formula C25H22F2N4O3S and a molecular weight of 496.54 g/mol. Its IUPAC name is 6-amino-1-benzyl-5-[5-(2,5-difluorobenzoyl)-4-propan-2-yl-1,3-thiazol-2-yl]-3-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-1-benzyl-5-[5-(2,5-difluorobenzoyl)-4-propan-2-yl-1,3-thiazol-2-yl]-3-methylpyrimidine-2,4-dione
PubChem CID2101022
Molecular FormulaC25H22F2N4O3S
Molecular Weight496.54 g/mol
Exact Mass496.14
IUPAC Name6-amino-1-benzyl-5-[5-(2,5-difluorobenzoyl)-4-propan-2-yl-1,3-thiazol-2-yl]-3-methylpyrimidine-2,4-dione
SMILESCC(C)c1nc(-c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)sc1C(=O)c1cc(F)ccc1F
InChIInChI=1S/C25H22F2N4O3S/c1-13(2)19-21(20(32)16-11-15(26)9-10-17(16)27)35-23(29-19)18-22(28)31(25(34)30(3)24(18)33)12-14-7-5-4-6-8-14/h4-11,13H,12,28H2,1-3H3
InChIKeyWPUNODBLTFKZQF-UHFFFAOYSA-N
XLogP3.93
TPSA99.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.54
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-amino-1-benzyl-5-[5-(2,5-difluorobenzoyl)-4-propan-2-yl-1,3-thiazol-2-yl]-3-methylpyrimidine-2,4-dione?
The IUPAC name of 6-amino-1-benzyl-5-[5-(2,5-difluorobenzoyl)-4-propan-2-yl-1,3-thiazol-2-yl]-3-methylpyrimidine-2,4-dione (CID 2101022) is 6-amino-1-benzyl-5-[5-(2,5-difluorobenzoyl)-4-propan-2-yl-1,3-thiazol-2-yl]-3-methylpyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-1-benzyl-5-[5-(2,5-difluorobenzoyl)-4-propan-2-yl-1,3-thiazol-2-yl]-3-methylpyrimidine-2,4-dione?
The canonical SMILES for 6-amino-1-benzyl-5-[5-(2,5-difluorobenzoyl)-4-propan-2-yl-1,3-thiazol-2-yl]-3-methylpyrimidine-2,4-dione is CC(C)c1nc(-c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)sc1C(=O)c1cc(F)ccc1F.
What is the InChIKey of 6-amino-1-benzyl-5-[5-(2,5-difluorobenzoyl)-4-propan-2-yl-1,3-thiazol-2-yl]-3-methylpyrimidine-2,4-dione?
The InChIKey is WPUNODBLTFKZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N4O3S/c1-13(2)19-21(20(32)16-11-15(26)9-10-17(16)27)35-23(29-19)18-22(28)31(25(34)30(3)24(18)33)12-14-7-5-4-6-8-14/h4-11,13H,12,28H2,1-3H3.
What are the key properties of 6-amino-1-benzyl-5-[5-(2,5-difluorobenzoyl)-4-propan-2-yl-1,3-thiazol-2-yl]-3-methylpyrimidine-2,4-dione?
6-amino-1-benzyl-5-[5-(2,5-difluorobenzoyl)-4-propan-2-yl-1,3-thiazol-2-yl]-3-methylpyrimidine-2,4-dione has a molecular weight of 496.54 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-benzyl-5-[5-(2,5-difluorobenzoyl)-4-propan-2-yl-1,3-thiazol-2-yl]-3-methylpyrimidine-2,4-dione is sourced from PubChem (CID 2101022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).