ethyl 2-[[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]carbamoylamino]propanoate

C18H25N5O3S — CID 87307679

IUPACethyl 2-[[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]carbamoylamino]propanoate
SMILESCCOC(=O)C(C)NC(=O)Nc1nc(C)c(-c2ccnc(C(C)(C)C)n2)s1
InChIInChI=1S/C18H25N5O3S/c1-7-26-14(24)11(3)20-16(25)23-17-21-10(2)13(27-17)12-8-9-19-15(22-12)18(4,5)6/h8-9,11H,7H2,1-6H3,(H2,20,21,23,25)
InChIKeyXVBPMPMLOVGENM-UHFFFAOYSA-N
MW391.50 g/mol
LogP3.28
Rot. Bonds5

About ethyl 2-[[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]carbamoylamino]propanoate

ethyl 2-[[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]carbamoylamino]propanoate (PubChem CID 87307679) has the molecular formula C18H25N5O3S and a molecular weight of 391.50 g/mol. Its IUPAC name is ethyl 2-[[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]carbamoylamino]propanoate.

Molecular Properties

Compound Nameethyl 2-[[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]carbamoylamino]propanoate
PubChem CID87307679
Molecular FormulaC18H25N5O3S
Molecular Weight391.50 g/mol
Exact Mass391.17
IUPAC Nameethyl 2-[[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]carbamoylamino]propanoate
SMILESCCOC(=O)C(C)NC(=O)Nc1nc(C)c(-c2ccnc(C(C)(C)C)n2)s1
InChIInChI=1S/C18H25N5O3S/c1-7-26-14(24)11(3)20-16(25)23-17-21-10(2)13(27-17)12-8-9-19-15(22-12)18(4,5)6/h8-9,11H,7H2,1-6H3,(H2,20,21,23,25)
InChIKeyXVBPMPMLOVGENM-UHFFFAOYSA-N
XLogP3.28
TPSA106.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]carbamoylamino]propanoate with MolForge

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

Launch Full Analysis

Related Compounds

1-[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]-3-(2-hydroxyethyl)urea
CID 87306595
N-[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]-4-oxopentanamide
CID 11336940
3-[[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]carbamoylamino]-N-(1-hydroxy-2-methylpropan-2-yl)propanamide
CID 87307425
3-[[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]carbamoylamino]-N-(3-hydroxy-2,2-dimethylpropyl)propanamide
CID 87307202
(2S,4R)-1-N-[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]-4-hydroxypyrrolidine-1,2-dicarboxamide
CID 42646248
N-[4-methyl-5-[2-(2-methylbutan-2-yl)pyrimidin-4-yl]-1,3-thiazol-2-yl]imidazole-1-carboxamide
CID 91284431
(2S)-2-benzyl-1-N-[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 42644600
[4-methyl-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]urea
CID 175846540
(2S)-1-N-[5-[2-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 59293648
(2S)-1-N-[5-[2-(1-hydroxy-2-methylpropan-2-yl)pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 134149428
1-[4-methyl-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]-3-(4-methylphenyl)urea
CID 151755824
1-[4-methyl-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]-3-(3-propan-2-ylphenyl)urea
CID 155669052

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]carbamoylamino]propanoate?
The IUPAC name of ethyl 2-[[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]carbamoylamino]propanoate (CID 87307679) is ethyl 2-[[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]carbamoylamino]propanoate.
What is the SMILES notation for ethyl 2-[[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]carbamoylamino]propanoate?
The canonical SMILES for ethyl 2-[[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]carbamoylamino]propanoate is CCOC(=O)C(C)NC(=O)Nc1nc(C)c(-c2ccnc(C(C)(C)C)n2)s1.
What is the InChIKey of ethyl 2-[[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]carbamoylamino]propanoate?
The InChIKey is XVBPMPMLOVGENM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O3S/c1-7-26-14(24)11(3)20-16(25)23-17-21-10(2)13(27-17)12-8-9-19-15(22-12)18(4,5)6/h8-9,11H,7H2,1-6H3,(H2,20,21,23,25).
What are the key properties of ethyl 2-[[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]carbamoylamino]propanoate?
ethyl 2-[[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]carbamoylamino]propanoate has a molecular weight of 391.50 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]carbamoylamino]propanoate is sourced from PubChem (CID 87307679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).