ethyl 2-[[4,6-dichloro-5-(2-oxoethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C13H12Cl2N4O3S — CID 59732122

IUPACethyl 2-[[4,6-dichloro-5-(2-oxoethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2nc(Cl)c(CC=O)c(Cl)n2)nc1C
InChIInChI=1S/C13H12Cl2N4O3S/c1-3-22-11(21)8-6(2)16-13(23-8)19-12-17-9(14)7(4-5-20)10(15)18-12/h5H,3-4H2,1-2H3,(H,16,17,18,19)
InChIKeyLUNBGAFSTXRTPP-UHFFFAOYSA-N
MW375.24 g/mol
LogP3.21
Rot. Bonds6

About ethyl 2-[[4,6-dichloro-5-(2-oxoethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[[4,6-dichloro-5-(2-oxoethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 59732122) has the molecular formula C13H12Cl2N4O3S and a molecular weight of 375.24 g/mol. Its IUPAC name is ethyl 2-[[4,6-dichloro-5-(2-oxoethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[4,6-dichloro-5-(2-oxoethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID59732122
Molecular FormulaC13H12Cl2N4O3S
Molecular Weight375.24 g/mol
Exact Mass374.00
IUPAC Nameethyl 2-[[4,6-dichloro-5-(2-oxoethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2nc(Cl)c(CC=O)c(Cl)n2)nc1C
InChIInChI=1S/C13H12Cl2N4O3S/c1-3-22-11(21)8-6(2)16-13(23-8)19-12-17-9(14)7(4-5-20)10(15)18-12/h5H,3-4H2,1-2H3,(H,16,17,18,19)
InChIKeyLUNBGAFSTXRTPP-UHFFFAOYSA-N
XLogP3.21
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.24
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[4,6-dichloro-5-(2-ethoxy-2-oxoethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 59732129
ethyl 2-[(4-chloro-6-formylpyrimidin-2-yl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 23545937
ethyl 2-[[4-chloro-6-(2-ethoxy-2-oxoethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 23545950
ethyl 2-(ethoxycarbonylamino)-4-methyl-1,3-thiazole-5-carboxylate
CID 897799
ethyl 2-anilino-4-methyl-1,3-thiazole-5-carboxylate
CID 807772
ethyl 2-[[5-ethoxycarbonyl-4-methyl-6-(4-methylphenyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 16653208
ethyl 2-(methanesulfonamido)-4-methyl-1,3-thiazole-5-carboxylate
CID 2989996
ethyl 2-(hydrazinecarbonylamino)-4-methyl-1,3-thiazole-5-carboxylate
CID 86635202
ethyl 4-methyl-2-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate
CID 142196608
ethyl 4-methyl-2-(2-methylpropanoylamino)-1,3-thiazole-5-carboxylate
CID 3663745
ethyl 2-[(4-iodo-6,7-dimethoxyquinazolin-2-yl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 142196719
methyl 2-[(1-ethoxy-1-oxopropan-2-yl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 80569883

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4,6-dichloro-5-(2-oxoethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[[4,6-dichloro-5-(2-oxoethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 59732122) is ethyl 2-[[4,6-dichloro-5-(2-oxoethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[4,6-dichloro-5-(2-oxoethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[4,6-dichloro-5-(2-oxoethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(Nc2nc(Cl)c(CC=O)c(Cl)n2)nc1C.
What is the InChIKey of ethyl 2-[[4,6-dichloro-5-(2-oxoethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is LUNBGAFSTXRTPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N4O3S/c1-3-22-11(21)8-6(2)16-13(23-8)19-12-17-9(14)7(4-5-20)10(15)18-12/h5H,3-4H2,1-2H3,(H,16,17,18,19).
What are the key properties of ethyl 2-[[4,6-dichloro-5-(2-oxoethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[[4,6-dichloro-5-(2-oxoethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 375.24 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4,6-dichloro-5-(2-oxoethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 59732122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).