ethyl 5-[(6-chloro-2-methylpyrimidin-4-yl)amino]-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate

C17H14Cl2N4O3 — CID 108777355

IUPACethyl 5-[(6-chloro-2-methylpyrimidin-4-yl)amino]-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Cl)cc2)noc1Nc1cc(Cl)nc(C)n1
InChIInChI=1S/C17H14Cl2N4O3/c1-3-25-17(24)14-15(10-4-6-11(18)7-5-10)23-26-16(14)22-13-8-12(19)20-9(2)21-13/h4-8H,3H2,1-2H3,(H,20,21,22)
InChIKeyCHTHHFAAHVPKLP-UHFFFAOYSA-N
MW393.23 g/mol
LogP4.67
Rot. Bonds5

About ethyl 5-[(6-chloro-2-methylpyrimidin-4-yl)amino]-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate

ethyl 5-[(6-chloro-2-methylpyrimidin-4-yl)amino]-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate (PubChem CID 108777355) has the molecular formula C17H14Cl2N4O3 and a molecular weight of 393.23 g/mol. Its IUPAC name is ethyl 5-[(6-chloro-2-methylpyrimidin-4-yl)amino]-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(6-chloro-2-methylpyrimidin-4-yl)amino]-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate
PubChem CID108777355
Molecular FormulaC17H14Cl2N4O3
Molecular Weight393.23 g/mol
Exact Mass392.04
IUPAC Nameethyl 5-[(6-chloro-2-methylpyrimidin-4-yl)amino]-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Cl)cc2)noc1Nc1cc(Cl)nc(C)n1
InChIInChI=1S/C17H14Cl2N4O3/c1-3-25-17(24)14-15(10-4-6-11(18)7-5-10)23-26-16(14)22-13-8-12(19)20-9(2)21-13/h4-8H,3H2,1-2H3,(H,20,21,22)
InChIKeyCHTHHFAAHVPKLP-UHFFFAOYSA-N
XLogP4.67
TPSA90.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.23
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 3-(4-chlorophenyl)-5-(propanoylamino)-1,2-oxazole-4-carboxylate
CID 108742866
ethyl 3-(4-chlorophenyl)-5-[(3-methylquinoxalin-2-yl)amino]-1,2-oxazole-4-carboxylate
CID 108777358
ethyl 5-[[(E)-but-2-enoyl]amino]-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate
CID 108765205
ethyl 3-(4-chlorophenyl)-5-(2-methylpropanoylamino)-1,2-oxazole-4-carboxylate
CID 108742858
ethyl 5-(1,3-benzoxazol-2-ylamino)-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate
CID 108777341
ethyl 3-(4-chlorophenyl)-5-(phenoxycarbonylamino)-1,2-oxazole-4-carboxylate
CID 108742877
ethyl 3-(4-chlorophenyl)-5-(cyclopropanecarbonylamino)-1,2-oxazole-4-carboxylate
CID 108742821
ethyl 3-(4-chlorophenyl)-5-[[2-(4-methylphenoxy)acetyl]amino]-1,2-oxazole-4-carboxylate
CID 108742922
ethyl 5-[(3-bromobenzoyl)amino]-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate
CID 108765237
ethyl 5-[(2-bromobenzoyl)amino]-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate
CID 108765229
ethyl 3-(4-chlorophenyl)-5-[4-(4-methylphenoxy)butanoylamino]-1,2-oxazole-4-carboxylate
CID 108765301
ethyl 3-(4-chlorophenyl)-5-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-1,2-oxazole-4-carboxylate
CID 108765260

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(6-chloro-2-methylpyrimidin-4-yl)amino]-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate?
The IUPAC name of ethyl 5-[(6-chloro-2-methylpyrimidin-4-yl)amino]-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate (CID 108777355) is ethyl 5-[(6-chloro-2-methylpyrimidin-4-yl)amino]-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[(6-chloro-2-methylpyrimidin-4-yl)amino]-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate?
The canonical SMILES for ethyl 5-[(6-chloro-2-methylpyrimidin-4-yl)amino]-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate is CCOC(=O)c1c(-c2ccc(Cl)cc2)noc1Nc1cc(Cl)nc(C)n1.
What is the InChIKey of ethyl 5-[(6-chloro-2-methylpyrimidin-4-yl)amino]-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate?
The InChIKey is CHTHHFAAHVPKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N4O3/c1-3-25-17(24)14-15(10-4-6-11(18)7-5-10)23-26-16(14)22-13-8-12(19)20-9(2)21-13/h4-8H,3H2,1-2H3,(H,20,21,22).
What are the key properties of ethyl 5-[(6-chloro-2-methylpyrimidin-4-yl)amino]-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate?
ethyl 5-[(6-chloro-2-methylpyrimidin-4-yl)amino]-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate has a molecular weight of 393.23 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(6-chloro-2-methylpyrimidin-4-yl)amino]-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 108777355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).