4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]butanamide

C22H27N5O2S — CID 108810237

IUPAC4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]butanamide
SMILESCOc1ccc(-c2nc(NC(=O)CCCNc3nc(C)cc(C)n3)sc2C)cc1C
InChIInChI=1S/C22H27N5O2S/c1-13-11-17(8-9-18(13)29-5)20-16(4)30-22(27-20)26-19(28)7-6-10-23-21-24-14(2)12-15(3)25-21/h8-9,11-12H,6-7,10H2,1-5H3,(H,23,24,25)(H,26,27,28)
InChIKeyDLBDDYIGXLNNIH-UHFFFAOYSA-N
MW425.56 g/mol
LogP4.67
Rot. Bonds8

About 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]butanamide

4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]butanamide (PubChem CID 108810237) has the molecular formula C22H27N5O2S and a molecular weight of 425.56 g/mol. Its IUPAC name is 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]butanamide.

Molecular Properties

Compound Name4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]butanamide
PubChem CID108810237
Molecular FormulaC22H27N5O2S
Molecular Weight425.56 g/mol
Exact Mass425.19
IUPAC Name4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]butanamide
SMILESCOc1ccc(-c2nc(NC(=O)CCCNc3nc(C)cc(C)n3)sc2C)cc1C
InChIInChI=1S/C22H27N5O2S/c1-13-11-17(8-9-18(13)29-5)20-16(4)30-22(27-20)26-19(28)7-6-10-23-21-24-14(2)12-15(3)25-21/h8-9,11-12H,6-7,10H2,1-5H3,(H,23,24,25)(H,26,27,28)
InChIKeyDLBDDYIGXLNNIH-UHFFFAOYSA-N
XLogP4.67
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.56
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-(4-methylphenoxy)butanamide
CID 108761148
N-[4-(3,4-dimethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]pentanamide
CID 48998332
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(4,5-dimethyl-1,3-thiazol-2-yl)butanamide
CID 108787881
N-[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-3,3-diphenylpropanamide
CID 108738339
4-(4-chlorophenyl)-N-[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-oxobutanamide
CID 108738324
2,2,2-trichloro-N-[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]acetamide
CID 108738227
3-amino-N-[4-(3-chloro-4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]propanamide
CID 39183232
3-(2,5-dimethoxyphenyl)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]propanamide
CID 38041071
N-[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-2-(4-nitrophenoxy)acetamide
CID 108738319
4-amino-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]butanamide;hydrochloride
CID 119264694
(E)-3-(4-ethoxyphenyl)-N-[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]prop-2-enamide
CID 108761118
N-butyl-4-(3,4-dimethoxyphenyl)-5-methyl-1,3-thiazol-2-amine
CID 52794394

Frequently Asked Questions

What is the IUPAC name of 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]butanamide?
The IUPAC name of 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]butanamide (CID 108810237) is 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]butanamide.
What is the SMILES notation for 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]butanamide?
The canonical SMILES for 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]butanamide is COc1ccc(-c2nc(NC(=O)CCCNc3nc(C)cc(C)n3)sc2C)cc1C.
What is the InChIKey of 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]butanamide?
The InChIKey is DLBDDYIGXLNNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2S/c1-13-11-17(8-9-18(13)29-5)20-16(4)30-22(27-20)26-19(28)7-6-10-23-21-24-14(2)12-15(3)25-21/h8-9,11-12H,6-7,10H2,1-5H3,(H,23,24,25)(H,26,27,28).
What are the key properties of 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]butanamide?
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]butanamide has a molecular weight of 425.56 g/mol, XLogP of 4.67, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]butanamide is sourced from PubChem (CID 108810237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).