6-amino-3-methyl-1-(2-methylpropyl)-5-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]pyrimidine-2,4-dione

C18H19N5O4S — CID 60528867

IUPAC6-amino-3-methyl-1-(2-methylpropyl)-5-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]pyrimidine-2,4-dione
SMILESCC(C)Cn1c(N)c(-c2csc(-c3ccc([N+](=O)[O-])cc3)n2)c(=O)n(C)c1=O
InChIInChI=1S/C18H19N5O4S/c1-10(2)8-22-15(19)14(17(24)21(3)18(22)25)13-9-28-16(20-13)11-4-6-12(7-5-11)23(26)27/h4-7,9-10H,8,19H2,1-3H3
InChIKeyBUUFCEBFERLNCY-UHFFFAOYSA-N
MW401.45 g/mol
LogP2.48
Rot. Bonds5

About 6-amino-3-methyl-1-(2-methylpropyl)-5-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]pyrimidine-2,4-dione

6-amino-3-methyl-1-(2-methylpropyl)-5-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]pyrimidine-2,4-dione (PubChem CID 60528867) has the molecular formula C18H19N5O4S and a molecular weight of 401.45 g/mol. Its IUPAC name is 6-amino-3-methyl-1-(2-methylpropyl)-5-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-3-methyl-1-(2-methylpropyl)-5-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]pyrimidine-2,4-dione
PubChem CID60528867
Molecular FormulaC18H19N5O4S
Molecular Weight401.45 g/mol
Exact Mass401.12
IUPAC Name6-amino-3-methyl-1-(2-methylpropyl)-5-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]pyrimidine-2,4-dione
SMILESCC(C)Cn1c(N)c(-c2csc(-c3ccc([N+](=O)[O-])cc3)n2)c(=O)n(C)c1=O
InChIInChI=1S/C18H19N5O4S/c1-10(2)8-22-15(19)14(17(24)21(3)18(22)25)13-9-28-16(20-13)11-4-6-12(7-5-11)23(26)27/h4-7,9-10H,8,19H2,1-3H3
InChIKeyBUUFCEBFERLNCY-UHFFFAOYSA-N
XLogP2.48
TPSA126.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 52.48
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'}

Analyze 6-amino-3-methyl-1-(2-methylpropyl)-5-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]pyrimidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-amino-3-methyl-1-(2-methylpropyl)-5-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]pyrimidine-2,4-dione?
The IUPAC name of 6-amino-3-methyl-1-(2-methylpropyl)-5-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]pyrimidine-2,4-dione (CID 60528867) is 6-amino-3-methyl-1-(2-methylpropyl)-5-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-3-methyl-1-(2-methylpropyl)-5-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]pyrimidine-2,4-dione?
The canonical SMILES for 6-amino-3-methyl-1-(2-methylpropyl)-5-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]pyrimidine-2,4-dione is CC(C)Cn1c(N)c(-c2csc(-c3ccc([N+](=O)[O-])cc3)n2)c(=O)n(C)c1=O.
What is the InChIKey of 6-amino-3-methyl-1-(2-methylpropyl)-5-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]pyrimidine-2,4-dione?
The InChIKey is BUUFCEBFERLNCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O4S/c1-10(2)8-22-15(19)14(17(24)21(3)18(22)25)13-9-28-16(20-13)11-4-6-12(7-5-11)23(26)27/h4-7,9-10H,8,19H2,1-3H3.
What are the key properties of 6-amino-3-methyl-1-(2-methylpropyl)-5-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]pyrimidine-2,4-dione?
6-amino-3-methyl-1-(2-methylpropyl)-5-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]pyrimidine-2,4-dione has a molecular weight of 401.45 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-methyl-1-(2-methylpropyl)-5-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 60528867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).