4-[2-(2-tert-butyl-1,3-thiazol-4-yl)ethylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile

C16H21N5O2S — CID 133415061

IUPAC4-[2-(2-tert-butyl-1,3-thiazol-4-yl)ethylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
SMILESCn1c(NCCc2csc(C(C)(C)C)n2)c(C#N)c(=O)n(C)c1=O
InChIInChI=1S/C16H21N5O2S/c1-16(2,3)14-19-10(9-24-14)6-7-18-12-11(8-17)13(22)21(5)15(23)20(12)4/h9,18H,6-7H2,1-5H3
InChIKeyLYVAGAXYTCUHLP-UHFFFAOYSA-N
MW347.44 g/mol
LogP1.36
Rot. Bonds4

About 4-[2-(2-tert-butyl-1,3-thiazol-4-yl)ethylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile

4-[2-(2-tert-butyl-1,3-thiazol-4-yl)ethylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile (PubChem CID 133415061) has the molecular formula C16H21N5O2S and a molecular weight of 347.44 g/mol. Its IUPAC name is 4-[2-(2-tert-butyl-1,3-thiazol-4-yl)ethylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[2-(2-tert-butyl-1,3-thiazol-4-yl)ethylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
PubChem CID133415061
Molecular FormulaC16H21N5O2S
Molecular Weight347.44 g/mol
Exact Mass347.14
IUPAC Name4-[2-(2-tert-butyl-1,3-thiazol-4-yl)ethylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
SMILESCn1c(NCCc2csc(C(C)(C)C)n2)c(C#N)c(=O)n(C)c1=O
InChIInChI=1S/C16H21N5O2S/c1-16(2,3)14-19-10(9-24-14)6-7-18-12-11(8-17)13(22)21(5)15(23)20(12)4/h9,18H,6-7H2,1-5H3
InChIKeyLYVAGAXYTCUHLP-UHFFFAOYSA-N
XLogP1.36
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[2-(2-tert-butyl-1,3-thiazol-4-yl)ethylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile 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 4-[2-(2-tert-butyl-1,3-thiazol-4-yl)ethylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 4-[2-(2-tert-butyl-1,3-thiazol-4-yl)ethylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile (CID 133415061) is 4-[2-(2-tert-butyl-1,3-thiazol-4-yl)ethylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[2-(2-tert-butyl-1,3-thiazol-4-yl)ethylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 4-[2-(2-tert-butyl-1,3-thiazol-4-yl)ethylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile is Cn1c(NCCc2csc(C(C)(C)C)n2)c(C#N)c(=O)n(C)c1=O.
What is the InChIKey of 4-[2-(2-tert-butyl-1,3-thiazol-4-yl)ethylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The InChIKey is LYVAGAXYTCUHLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2S/c1-16(2,3)14-19-10(9-24-14)6-7-18-12-11(8-17)13(22)21(5)15(23)20(12)4/h9,18H,6-7H2,1-5H3.
What are the key properties of 4-[2-(2-tert-butyl-1,3-thiazol-4-yl)ethylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
4-[2-(2-tert-butyl-1,3-thiazol-4-yl)ethylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile has a molecular weight of 347.44 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-tert-butyl-1,3-thiazol-4-yl)ethylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 133415061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).