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

C23H26N6O3S — CID 25251731

IUPACethyl 4-methyl-2-[[4-methyl-5-(4-phenylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2ncc(C(=O)N3CCN(c4ccccc4)CC3)c(C)n2)nc1C
InChIInChI=1S/C23H26N6O3S/c1-4-32-21(31)19-16(3)26-23(33-19)27-22-24-14-18(15(2)25-22)20(30)29-12-10-28(11-13-29)17-8-6-5-7-9-17/h5-9,14H,4,10-13H2,1-3H3,(H,24,25,26,27)
InChIKeyFQVLWCWOIYNLAQ-UHFFFAOYSA-N
MW466.57 g/mol
LogP3.43
Rot. Bonds6

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

ethyl 4-methyl-2-[[4-methyl-5-(4-phenylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate (PubChem CID 25251731) has the molecular formula C23H26N6O3S and a molecular weight of 466.57 g/mol. Its IUPAC name is ethyl 4-methyl-2-[[4-methyl-5-(4-phenylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-[[4-methyl-5-(4-phenylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate
PubChem CID25251731
Molecular FormulaC23H26N6O3S
Molecular Weight466.57 g/mol
Exact Mass466.18
IUPAC Nameethyl 4-methyl-2-[[4-methyl-5-(4-phenylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2ncc(C(=O)N3CCN(c4ccccc4)CC3)c(C)n2)nc1C
InChIInChI=1S/C23H26N6O3S/c1-4-32-21(31)19-16(3)26-23(33-19)27-22-24-14-18(15(2)25-22)20(30)29-12-10-28(11-13-29)17-8-6-5-7-9-17/h5-9,14H,4,10-13H2,1-3H3,(H,24,25,26,27)
InChIKeyFQVLWCWOIYNLAQ-UHFFFAOYSA-N
XLogP3.43
TPSA100.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.57
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 4-methyl-2-[[4-methyl-5-(4-phenylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate with MolForge

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Related Compounds

[2-[(4-methoxyphenyl)methylamino]-4-methylpyrimidin-5-yl]-(4-phenylpiperazin-1-yl)methanone
CID 20959729
ethyl 4-methyl-2-[[(2R)-2-[(4-phenylpiperazine-1-carbonyl)amino]propanoyl]amino]-1,3-thiazole-5-carboxylate
CID 95395733
ethyl 2-anilino-4-methyl-1,3-thiazole-5-carboxylate
CID 807772
ethyl 2-[[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 35271468
ethyl 4-methyl-2-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate
CID 142196608
[4-(4-fluorophenyl)piperazin-1-yl]-(4-methyl-2-phenylpyrimidin-5-yl)methanone
CID 99635559
ethyl 2-[[4-[4-[(2-ethoxy-2-oxoethyl)carbamoyl]piperazin-1-yl]-6-[methyl(pyridin-3-ylmethyl)amino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 87936995
(2-benzyl-4-methyl-1,3-thiazol-5-yl)-(4-phenylpiperazin-1-yl)methanone
CID 39080600
ethyl 2-[[5-ethoxycarbonyl-4-methyl-6-(4-methylphenyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 16653208
[2-(4-methoxyanilino)pyrimidin-5-yl]-(4-phenylpiperazin-1-yl)methanone
CID 109261137
[2-[(5-chloro-2-pyridinyl)amino]-4-methyl-1,3-thiazol-5-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 53365364
[2-[(5-chloro-2-pyridinyl)amino]-4-methyl-1,3-thiazol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 53199958

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-[[4-methyl-5-(4-phenylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-methyl-2-[[4-methyl-5-(4-phenylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate (CID 25251731) is ethyl 4-methyl-2-[[4-methyl-5-(4-phenylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-[[4-methyl-5-(4-phenylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-[[4-methyl-5-(4-phenylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(Nc2ncc(C(=O)N3CCN(c4ccccc4)CC3)c(C)n2)nc1C.
What is the InChIKey of ethyl 4-methyl-2-[[4-methyl-5-(4-phenylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate?
The InChIKey is FQVLWCWOIYNLAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O3S/c1-4-32-21(31)19-16(3)26-23(33-19)27-22-24-14-18(15(2)25-22)20(30)29-12-10-28(11-13-29)17-8-6-5-7-9-17/h5-9,14H,4,10-13H2,1-3H3,(H,24,25,26,27).
What are the key properties of ethyl 4-methyl-2-[[4-methyl-5-(4-phenylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate?
ethyl 4-methyl-2-[[4-methyl-5-(4-phenylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate has a molecular weight of 466.57 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-[[4-methyl-5-(4-phenylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 25251731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).