ethyl 2-chloro-4-[2-methoxy-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)anilino]pyrimidine-5-carboxylate

C19H20ClN5O4 — CID 171626449

IUPACethyl 2-chloro-4-[2-methoxy-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)anilino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(Cl)nc1Nc1cccc(-c2nnc(C(C)C)o2)c1OC
InChIInChI=1S/C19H20ClN5O4/c1-5-28-18(26)12-9-21-19(20)23-15(12)22-13-8-6-7-11(14(13)27-4)17-25-24-16(29-17)10(2)3/h6-10H,5H2,1-4H3,(H,21,22,23)
InChIKeyJUEMPHRISKUEPV-UHFFFAOYSA-N
MW417.85 g/mol
LogP4.23
Rot. Bonds7

About ethyl 2-chloro-4-[2-methoxy-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)anilino]pyrimidine-5-carboxylate

ethyl 2-chloro-4-[2-methoxy-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)anilino]pyrimidine-5-carboxylate (PubChem CID 171626449) has the molecular formula C19H20ClN5O4 and a molecular weight of 417.85 g/mol. Its IUPAC name is ethyl 2-chloro-4-[2-methoxy-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)anilino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-chloro-4-[2-methoxy-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)anilino]pyrimidine-5-carboxylate
PubChem CID171626449
Molecular FormulaC19H20ClN5O4
Molecular Weight417.85 g/mol
Exact Mass417.12
IUPAC Nameethyl 2-chloro-4-[2-methoxy-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)anilino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(Cl)nc1Nc1cccc(-c2nnc(C(C)C)o2)c1OC
InChIInChI=1S/C19H20ClN5O4/c1-5-28-18(26)12-9-21-19(20)23-15(12)22-13-8-6-7-11(14(13)27-4)17-25-24-16(29-17)10(2)3/h6-10H,5H2,1-4H3,(H,21,22,23)
InChIKeyJUEMPHRISKUEPV-UHFFFAOYSA-N
XLogP4.23
TPSA112.26 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.85
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl 4-[2-methoxy-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)anilino]-2-(pyridin-2-ylamino)pyrimidine-5-carboxylate
CID 171626579
ethyl 2-chloro-4-[(2-methyl-4H-chromeno[4,3-c]pyrazol-6-yl)amino]pyrimidine-5-carboxylate
CID 171626464
ethyl 4-[3-(1,3-benzoxazol-2-yl)-2-methoxyanilino]-2-[(1-methylpyrazol-3-yl)amino]pyrimidine-5-carboxylate
CID 171626369
ethyl 2-[[(Z)-3-amino-2-(N-ethyl-C-methylcarbonimidoyl)but-2-enyl]amino]-4-[3-(1,3-benzoxazol-2-yl)-2-methoxyanilino]pyrimidine-5-carboxylate
CID 171626519
ethyl 2-chloro-4-(3-hydroxyanilino)pyrimidine-5-carboxylate
CID 22061051
ethyl 4-[5-[(3-aminophenyl)methoxymethyl]-2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-chloropyrimidine-5-carboxylate
CID 171437165
ethyl 4-[3-(1,3-benzoxazol-2-yl)-2-methoxyanilino]-2-[1-(3,5-dimethylpyrazol-1-yl)propan-2-ylamino]pyrimidine-5-carboxylate
CID 171626422
2-chloro-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidine-5-carboxylic acid
CID 166064429
ethyl 2-methylsulfanyl-4-(naphthalen-1-ylamino)pyrimidine-5-carboxylate
CID 849417
ethyl 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-[1-(1,3,5-trimethylpyrazol-4-yl)ethylamino]pyrimidine-5-carboxylate
CID 171626456
4-[2-methoxy-3-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]-2-[(1-methylpyrazol-4-yl)amino]pyrimidine-5-carboxylic acid
CID 171818579
ethyl 4-[(2,5-dichloropyrimidin-4-yl)amino]thiophene-3-carboxylate
CID 170553588

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-4-[2-methoxy-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)anilino]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-chloro-4-[2-methoxy-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)anilino]pyrimidine-5-carboxylate (CID 171626449) is ethyl 2-chloro-4-[2-methoxy-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)anilino]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-chloro-4-[2-methoxy-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)anilino]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-chloro-4-[2-methoxy-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)anilino]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(Cl)nc1Nc1cccc(-c2nnc(C(C)C)o2)c1OC.
What is the InChIKey of ethyl 2-chloro-4-[2-methoxy-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)anilino]pyrimidine-5-carboxylate?
The InChIKey is JUEMPHRISKUEPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O4/c1-5-28-18(26)12-9-21-19(20)23-15(12)22-13-8-6-7-11(14(13)27-4)17-25-24-16(29-17)10(2)3/h6-10H,5H2,1-4H3,(H,21,22,23).
What are the key properties of ethyl 2-chloro-4-[2-methoxy-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)anilino]pyrimidine-5-carboxylate?
ethyl 2-chloro-4-[2-methoxy-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)anilino]pyrimidine-5-carboxylate has a molecular weight of 417.85 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-4-[2-methoxy-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)anilino]pyrimidine-5-carboxylate is sourced from PubChem (CID 171626449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).