ethyl 4-[[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]amino]-2-(3-methylphenyl)pyrimidine-5-carboxylate

C26H26N4O3S — CID 108775725

IUPACethyl 4-[[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]amino]-2-(3-methylphenyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2cccc(C)c2)nc1Nc1nc(-c2ccc(OC)c(C)c2)c(C)s1
InChIInChI=1S/C26H26N4O3S/c1-6-33-25(31)20-14-27-23(19-9-7-8-15(2)12-19)29-24(20)30-26-28-22(17(4)34-26)18-10-11-21(32-5)16(3)13-18/h7-14H,6H2,1-5H3,(H,27,28,29,30)
InChIKeyXZKAGNRIFXYXSS-UHFFFAOYSA-N
MW474.59 g/mol
LogP6.12
Rot. Bonds7

About ethyl 4-[[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]amino]-2-(3-methylphenyl)pyrimidine-5-carboxylate

ethyl 4-[[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]amino]-2-(3-methylphenyl)pyrimidine-5-carboxylate (PubChem CID 108775725) has the molecular formula C26H26N4O3S and a molecular weight of 474.59 g/mol. Its IUPAC name is ethyl 4-[[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]amino]-2-(3-methylphenyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]amino]-2-(3-methylphenyl)pyrimidine-5-carboxylate
PubChem CID108775725
Molecular FormulaC26H26N4O3S
Molecular Weight474.59 g/mol
Exact Mass474.17
IUPAC Nameethyl 4-[[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]amino]-2-(3-methylphenyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2cccc(C)c2)nc1Nc1nc(-c2ccc(OC)c(C)c2)c(C)s1
InChIInChI=1S/C26H26N4O3S/c1-6-33-25(31)20-14-27-23(19-9-7-8-15(2)12-19)29-24(20)30-26-28-22(17(4)34-26)18-10-11-21(32-5)16(3)13-18/h7-14H,6H2,1-5H3,(H,27,28,29,30)
InChIKeyXZKAGNRIFXYXSS-UHFFFAOYSA-N
XLogP6.12
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.59
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]amino]-2-(3-methylphenyl)pyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl 2-(3-methylphenyl)-4-[(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)amino]pyrimidine-5-carboxylate
CID 108777791
ethyl 4-[(4-carbamoylphenyl)methylamino]-2-(3-methylphenyl)pyrimidine-5-carboxylate
CID 108777741
ethyl 2-(3-methylphenyl)-4-[(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)amino]pyrimidine-5-carboxylate
CID 108772254
ethyl 4-(4-methoxyanilino)-2-phenylpyrimidine-5-carboxylate
CID 756815
ethyl [4-[[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]phenyl] carbonate
CID 108761038
2,2,2-trichloro-N-[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]acetamide
CID 108738227
(E)-3-(4-ethoxyphenyl)-N-[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]prop-2-enamide
CID 108761118
ethyl 2-(3,4-dimethoxyphenyl)-4-(heptan-2-ylamino)pyrimidine-5-carboxylate
CID 46102816
ethyl 4-[[(1R)-1-(4-methylphenyl)ethyl]amino]-2-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate
CID 46102798
4-(4-methoxy-3-methylphenyl)-5-methyl-N-(6-phenylpyrimidin-4-yl)-1,3-thiazol-2-amine
CID 108775694
N-[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-(4-methylphenoxy)butanamide
CID 108761148
N-[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-2,4-dimethylbenzenesulfonamide
CID 108782420

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]amino]-2-(3-methylphenyl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]amino]-2-(3-methylphenyl)pyrimidine-5-carboxylate (CID 108775725) is ethyl 4-[[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]amino]-2-(3-methylphenyl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]amino]-2-(3-methylphenyl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]amino]-2-(3-methylphenyl)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(-c2cccc(C)c2)nc1Nc1nc(-c2ccc(OC)c(C)c2)c(C)s1.
What is the InChIKey of ethyl 4-[[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]amino]-2-(3-methylphenyl)pyrimidine-5-carboxylate?
The InChIKey is XZKAGNRIFXYXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3S/c1-6-33-25(31)20-14-27-23(19-9-7-8-15(2)12-19)29-24(20)30-26-28-22(17(4)34-26)18-10-11-21(32-5)16(3)13-18/h7-14H,6H2,1-5H3,(H,27,28,29,30).
What are the key properties of ethyl 4-[[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]amino]-2-(3-methylphenyl)pyrimidine-5-carboxylate?
ethyl 4-[[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]amino]-2-(3-methylphenyl)pyrimidine-5-carboxylate has a molecular weight of 474.59 g/mol, XLogP of 6.12, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]amino]-2-(3-methylphenyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 108775725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).