ethyl 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-[(1-octylpyrazol-4-yl)amino]pyrimidine-5-carboxylate

C28H37N9O3 — CID 171818663

IUPACethyl 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-[(1-octylpyrazol-4-yl)amino]pyrimidine-5-carboxylate
SMILESCCCCCCCCn1cc(Nc2ncc(C(=O)OCC)c(Nc3cccc(-c4ncn(C)n4)c3OC)n2)cn1
InChIInChI=1S/C28H37N9O3/c1-5-7-8-9-10-11-15-37-18-20(16-31-37)32-28-29-17-22(27(38)40-6-2)26(34-28)33-23-14-12-13-21(24(23)39-4)25-30-19-36(3)35-25/h12-14,16-19H,5-11,15H2,1-4H3,(H2,29,32,33,34)
InChIKeyLLZGDOXPUGNEGL-UHFFFAOYSA-N
MW547.66 g/mol
LogP5.50
Rot. Bonds15

About ethyl 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-[(1-octylpyrazol-4-yl)amino]pyrimidine-5-carboxylate

ethyl 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-[(1-octylpyrazol-4-yl)amino]pyrimidine-5-carboxylate (PubChem CID 171818663) has the molecular formula C28H37N9O3 and a molecular weight of 547.66 g/mol. Its IUPAC name is ethyl 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-[(1-octylpyrazol-4-yl)amino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-[(1-octylpyrazol-4-yl)amino]pyrimidine-5-carboxylate
PubChem CID171818663
Molecular FormulaC28H37N9O3
Molecular Weight547.66 g/mol
Exact Mass547.30
IUPAC Nameethyl 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-[(1-octylpyrazol-4-yl)amino]pyrimidine-5-carboxylate
SMILESCCCCCCCCn1cc(Nc2ncc(C(=O)OCC)c(Nc3cccc(-c4ncn(C)n4)c3OC)n2)cn1
InChIInChI=1S/C28H37N9O3/c1-5-7-8-9-10-11-15-37-18-20(16-31-37)32-28-29-17-22(27(38)40-6-2)26(34-28)33-23-14-12-13-21(24(23)39-4)25-30-19-36(3)35-25/h12-14,16-19H,5-11,15H2,1-4H3,(H2,29,32,33,34)
InChIKeyLLZGDOXPUGNEGL-UHFFFAOYSA-N
XLogP5.50
TPSA133.90 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500547.66
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-[(1-octylpyrazol-4-yl)amino]pyrimidine-5-carboxylate;methane;N-methylmethanamine;propane
CID 171818662
ethyl 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-[(1-methylpyrazol-4-yl)methylamino]pyrimidine-5-carboxylate
CID 171626443
ethane;ethyl 2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidine-5-carboxylate
CID 171818458
acetic acid;ethane;1-ethenyl-1-phenylhydrazine;ethyl 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-[(1-phenylpyrazol-4-yl)amino]pyrimidine-5-carboxylate;methane
CID 171818566
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
2-[(2,6-dimethylpyrimidin-4-yl)amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidine-5-carboxamide
CID 171626474
4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methyl-2-(pyridin-2-ylamino)pyrimidine-5-carboxamide
CID 171626655
ethyl 4-[5-[(3-aminophenyl)methoxymethyl]-2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-chloropyrimidine-5-carboxylate
CID 171437165
4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-[(1-methylpyrazol-3-yl)amino]-N-(trideuteriomethyl)pyrimidine-5-carboxamide
CID 171437417
2-chloro-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidine-5-carboxylic acid
CID 166064429
4-(2-methoxy-3-pyridin-3-ylanilino)-2-[(1-methylpyrazol-4-yl)amino]pyrimidine-5-carboxamide
CID 171818573
4-[2-hydroxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N,N-dimethyl-2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidine-5-carboxamide
CID 174342940

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-[(1-octylpyrazol-4-yl)amino]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-[(1-octylpyrazol-4-yl)amino]pyrimidine-5-carboxylate (CID 171818663) is ethyl 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-[(1-octylpyrazol-4-yl)amino]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-[(1-octylpyrazol-4-yl)amino]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-[(1-octylpyrazol-4-yl)amino]pyrimidine-5-carboxylate is CCCCCCCCn1cc(Nc2ncc(C(=O)OCC)c(Nc3cccc(-c4ncn(C)n4)c3OC)n2)cn1.
What is the InChIKey of ethyl 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-[(1-octylpyrazol-4-yl)amino]pyrimidine-5-carboxylate?
The InChIKey is LLZGDOXPUGNEGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N9O3/c1-5-7-8-9-10-11-15-37-18-20(16-31-37)32-28-29-17-22(27(38)40-6-2)26(34-28)33-23-14-12-13-21(24(23)39-4)25-30-19-36(3)35-25/h12-14,16-19H,5-11,15H2,1-4H3,(H2,29,32,33,34).
What are the key properties of ethyl 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-[(1-octylpyrazol-4-yl)amino]pyrimidine-5-carboxylate?
ethyl 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-[(1-octylpyrazol-4-yl)amino]pyrimidine-5-carboxylate has a molecular weight of 547.66 g/mol, XLogP of 5.50, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-[(1-octylpyrazol-4-yl)amino]pyrimidine-5-carboxylate is sourced from PubChem (CID 171818663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).