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

C25H31N9O3 — CID 171626456

IUPACethyl 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
SMILESCCOC(=O)c1cnc(NC(C)c2c(C)nn(C)c2C)nc1Nc1cccc(-c2ncn(C)n2)c1OC
InChIInChI=1S/C25H31N9O3/c1-8-37-24(35)18-12-26-25(28-14(2)20-15(3)31-34(6)16(20)4)30-23(18)29-19-11-9-10-17(21(19)36-7)22-27-13-33(5)32-22/h9-14H,8H2,1-7H3,(H2,26,28,29,30)
InChIKeyGFIBTMLFEMZJAK-UHFFFAOYSA-N
MW505.58 g/mol
LogP3.72
Rot. Bonds9

About 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

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 (PubChem CID 171626456) has the molecular formula C25H31N9O3 and a molecular weight of 505.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID171626456
Molecular FormulaC25H31N9O3
Molecular Weight505.58 g/mol
Exact Mass505.25
IUPAC Nameethyl 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
SMILESCCOC(=O)c1cnc(NC(C)c2c(C)nn(C)c2C)nc1Nc1cccc(-c2ncn(C)n2)c1OC
InChIInChI=1S/C25H31N9O3/c1-8-37-24(35)18-12-26-25(28-14(2)20-15(3)31-34(6)16(20)4)30-23(18)29-19-11-9-10-17(21(19)36-7)22-27-13-33(5)32-22/h9-14H,8H2,1-7H3,(H2,26,28,29,30)
InChIKeyGFIBTMLFEMZJAK-UHFFFAOYSA-N
XLogP3.72
TPSA133.90 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.58
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
2-[1-(3,5-dimethyl-1,5-dihydropyrazol-2-yl)propan-2-ylamino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidine-5-carboxamide
CID 174271029
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
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
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-(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
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

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-(1,3,5-trimethylpyrazol-4-yl)ethylamino]pyrimidine-5-carboxylate?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1cnc(NC(C)c2c(C)nn(C)c2C)nc1Nc1cccc(-c2ncn(C)n2)c1OC.
What is the InChIKey of 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?
The InChIKey is GFIBTMLFEMZJAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N9O3/c1-8-37-24(35)18-12-26-25(28-14(2)20-15(3)31-34(6)16(20)4)30-23(18)29-19-11-9-10-17(21(19)36-7)22-27-13-33(5)32-22/h9-14H,8H2,1-7H3,(H2,26,28,29,30).
What are the key properties of 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?
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 has a molecular weight of 505.58 g/mol, XLogP of 3.72, 9 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-(1,3,5-trimethylpyrazol-4-yl)ethylamino]pyrimidine-5-carboxylate is sourced from PubChem (CID 171626456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).