methyl 2-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C19H19N5O3S — CID 108804689

IUPACmethyl 2-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC(=O)c2cccc(Nc3nc(C)cc(C)n3)c2)nc1C
InChIInChI=1S/C19H19N5O3S/c1-10-8-11(2)21-18(20-10)23-14-7-5-6-13(9-14)16(25)24-19-22-12(3)15(28-19)17(26)27-4/h5-9H,1-4H3,(H,20,21,23)(H,22,24,25)
InChIKeyPAQKDSJENKAYCN-UHFFFAOYSA-N
MW397.46 g/mol
LogP3.64
Rot. Bonds5

About methyl 2-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

methyl 2-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 108804689) has the molecular formula C19H19N5O3S and a molecular weight of 397.46 g/mol. Its IUPAC name is methyl 2-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID108804689
Molecular FormulaC19H19N5O3S
Molecular Weight397.46 g/mol
Exact Mass397.12
IUPAC Namemethyl 2-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC(=O)c2cccc(Nc3nc(C)cc(C)n3)c2)nc1C
InChIInChI=1S/C19H19N5O3S/c1-10-8-11(2)21-18(20-10)23-14-7-5-6-13(9-14)16(25)24-19-22-12(3)15(28-19)17(26)27-4/h5-9H,1-4H3,(H,20,21,23)(H,22,24,25)
InChIKeyPAQKDSJENKAYCN-UHFFFAOYSA-N
XLogP3.64
TPSA106.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate with MolForge

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Related Compounds

methyl 3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoate
CID 4073777
3-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 108804701
ethyl 2-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-1,3-benzothiazole-6-carboxylate
CID 108739212
methyl 2-(3-methoxyanilino)-4-methyl-1,3-thiazole-5-carboxylate
CID 78916420
methyl 2-[[2-[(5-methoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]benzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 3601092
methyl 4-methyl-2-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)-1,3-thiazole-5-carboxylate
CID 44922171
propan-2-yl 4-methyl-2-[(3-methylbenzoyl)amino]-1,3-thiazole-5-carboxylate
CID 110441431
methyl 2-(3-ethoxyanilino)-4-methyl-1,3-thiazole-5-carboxylate
CID 80569757
3-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(2,4,6-trichlorophenyl)benzamide
CID 108792603
ethyl 2-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]benzoate
CID 108792456
methyl 2-[[4-(tert-butylcarbamoyl)benzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 48850323
methyl 2-[(2,3-dimethylbenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 60594520

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 108804689) is methyl 2-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is COC(=O)c1sc(NC(=O)c2cccc(Nc3nc(C)cc(C)n3)c2)nc1C.
What is the InChIKey of methyl 2-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is PAQKDSJENKAYCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O3S/c1-10-8-11(2)21-18(20-10)23-14-7-5-6-13(9-14)16(25)24-19-22-12(3)15(28-19)17(26)27-4/h5-9H,1-4H3,(H,20,21,23)(H,22,24,25).
What are the key properties of methyl 2-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
methyl 2-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 397.46 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 108804689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).