ethyl 4-methyl-2-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate

C18H18N4O2S — CID 142196608

IUPACethyl 4-methyl-2-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2nccc(-c3ccc(C)cc3)n2)nc1C
InChIInChI=1S/C18H18N4O2S/c1-4-24-16(23)15-12(3)20-18(25-15)22-17-19-10-9-14(21-17)13-7-5-11(2)6-8-13/h5-10H,4H2,1-3H3,(H,19,20,21,22)
InChIKeyBUYOBYQTOISLQD-UHFFFAOYSA-N
MW354.44 g/mol
LogP4.14
Rot. Bonds5

About ethyl 4-methyl-2-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate

ethyl 4-methyl-2-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate (PubChem CID 142196608) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is ethyl 4-methyl-2-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate
PubChem CID142196608
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC Nameethyl 4-methyl-2-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2nccc(-c3ccc(C)cc3)n2)nc1C
InChIInChI=1S/C18H18N4O2S/c1-4-24-16(23)15-12(3)20-18(25-15)22-17-19-10-9-14(21-17)13-7-5-11(2)6-8-13/h5-10H,4H2,1-3H3,(H,19,20,21,22)
InChIKeyBUYOBYQTOISLQD-UHFFFAOYSA-N
XLogP4.14
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-methyl-2-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate (CID 142196608) is ethyl 4-methyl-2-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(Nc2nccc(-c3ccc(C)cc3)n2)nc1C.
What is the InChIKey of ethyl 4-methyl-2-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate?
The InChIKey is BUYOBYQTOISLQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S/c1-4-24-16(23)15-12(3)20-18(25-15)22-17-19-10-9-14(21-17)13-7-5-11(2)6-8-13/h5-10H,4H2,1-3H3,(H,19,20,21,22).
What are the key properties of ethyl 4-methyl-2-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate?
ethyl 4-methyl-2-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate has a molecular weight of 354.44 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 142196608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).