2-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoylamino]-4-methyl-N-phenyl-1,3-thiazole-5-carboxamide

C21H24N6O2S — CID 108787864

IUPAC2-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoylamino]-4-methyl-N-phenyl-1,3-thiazole-5-carboxamide
SMILESCc1cc(C)nc(NCCCC(=O)Nc2nc(C)c(C(=O)Nc3ccccc3)s2)n1
InChIInChI=1S/C21H24N6O2S/c1-13-12-14(2)24-20(23-13)22-11-7-10-17(28)27-21-25-15(3)18(30-21)19(29)26-16-8-5-4-6-9-16/h4-6,8-9,12H,7,10-11H2,1-3H3,(H,26,29)(H,22,23,24)(H,25,27,28)
InChIKeyLTEKMBHWNLURJV-UHFFFAOYSA-N
MW424.53 g/mol
LogP3.94
Rot. Bonds8

About 2-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoylamino]-4-methyl-N-phenyl-1,3-thiazole-5-carboxamide

2-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoylamino]-4-methyl-N-phenyl-1,3-thiazole-5-carboxamide (PubChem CID 108787864) has the molecular formula C21H24N6O2S and a molecular weight of 424.53 g/mol. Its IUPAC name is 2-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoylamino]-4-methyl-N-phenyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoylamino]-4-methyl-N-phenyl-1,3-thiazole-5-carboxamide
PubChem CID108787864
Molecular FormulaC21H24N6O2S
Molecular Weight424.53 g/mol
Exact Mass424.17
IUPAC Name2-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoylamino]-4-methyl-N-phenyl-1,3-thiazole-5-carboxamide
SMILESCc1cc(C)nc(NCCCC(=O)Nc2nc(C)c(C(=O)Nc3ccccc3)s2)n1
InChIInChI=1S/C21H24N6O2S/c1-13-12-14(2)24-20(23-13)22-11-7-10-17(28)27-21-25-15(3)18(30-21)19(29)26-16-8-5-4-6-9-16/h4-6,8-9,12H,7,10-11H2,1-3H3,(H,26,29)(H,22,23,24)(H,25,27,28)
InChIKeyLTEKMBHWNLURJV-UHFFFAOYSA-N
XLogP3.94
TPSA108.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoylamino]-4-methyl-N-phenyl-1,3-thiazole-5-carboxamide with MolForge

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Related Compounds

4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(4,5-dimethyl-1,3-thiazol-2-yl)butanamide
CID 108787881
2-[3-(dimethylamino)propanoylamino]-4-methyl-N-phenyl-1,3-thiazole-5-carboxamide
CID 110442436
2-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]-4-methyl-N-phenyl-1,3-thiazole-5-carboxamide
CID 108796734
3-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoylamino]benzoic acid
CID 108787702
2-(dimethylcarbamoylamino)-4-methyl-N-phenyl-1,3-thiazole-5-carboxamide
CID 110443786
2-(butylamino)-6-methyl-N-phenylpyrimidine-4-carboxamide
CID 109320503
2-[[4-(5-chloro-2-methoxyphenyl)-4-oxobutanoyl]amino]-4-methyl-N-phenyl-1,3-thiazole-5-carboxamide
CID 108797032
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[2-(4-methylanilino)phenyl]butanamide
CID 108800818
N-(3-methoxyphenyl)-4-methyl-2-(phenylcarbamoylamino)-1,3-thiazole-5-carboxamide
CID 16897062
4-methyl-2-[2-(2-methylphenoxy)ethylamino]-N-phenyl-1,3-thiazole-5-carboxamide;hydrochloride
CID 163329790
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide
CID 108787890
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(4-sulfamoylphenyl)butanamide
CID 108787748

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoylamino]-4-methyl-N-phenyl-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoylamino]-4-methyl-N-phenyl-1,3-thiazole-5-carboxamide (CID 108787864) is 2-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoylamino]-4-methyl-N-phenyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoylamino]-4-methyl-N-phenyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoylamino]-4-methyl-N-phenyl-1,3-thiazole-5-carboxamide is Cc1cc(C)nc(NCCCC(=O)Nc2nc(C)c(C(=O)Nc3ccccc3)s2)n1.
What is the InChIKey of 2-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoylamino]-4-methyl-N-phenyl-1,3-thiazole-5-carboxamide?
The InChIKey is LTEKMBHWNLURJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O2S/c1-13-12-14(2)24-20(23-13)22-11-7-10-17(28)27-21-25-15(3)18(30-21)19(29)26-16-8-5-4-6-9-16/h4-6,8-9,12H,7,10-11H2,1-3H3,(H,26,29)(H,22,23,24)(H,25,27,28).
What are the key properties of 2-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoylamino]-4-methyl-N-phenyl-1,3-thiazole-5-carboxamide?
2-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoylamino]-4-methyl-N-phenyl-1,3-thiazole-5-carboxamide has a molecular weight of 424.53 g/mol, XLogP of 3.94, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoylamino]-4-methyl-N-phenyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 108787864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).