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

C40H53N11O5 — CID 171818566

IUPACacetic 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
SMILESC.C.C=CN(N)c1ccccc1.CC.CC(=O)O.CCOC(=O)c1cnc(Nc2cnn(-c3ccccc3)c2)nc1Nc1cccc(-c2ncn(C)n2)c1OC
InChIInChI=1S/C26H25N9O3.C8H10N2.C2H4O2.C2H6.2CH4/c1-4-38-25(36)20-14-27-26(30-17-13-29-35(15-17)18-9-6-5-7-10-18)32-24(20)31-21-12-8-11-19(22(21)37-3)23-28-16-34(2)33-23;1-2-10(9)8-6-4-3-5-7-8;1-2(3)4;1-2;;/h5-16H,4H2,1-3H3,(H2,27,30,31,32);2-7H,1,9H2;1H3,(H,3,4);1-2H3;2*1H4
InChIKeyGTEZECNCSMEREU-UHFFFAOYSA-N
MW767.94 g/mol
LogP8.03
Rot. Bonds11

About 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

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 (PubChem CID 171818566) has the molecular formula C40H53N11O5 and a molecular weight of 767.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameacetic 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
PubChem CID171818566
Molecular FormulaC40H53N11O5
Molecular Weight767.94 g/mol
Exact Mass767.42
IUPAC Nameacetic 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
SMILESC.C.C=CN(N)c1ccccc1.CC.CC(=O)O.CCOC(=O)c1cnc(Nc2cnn(-c3ccccc3)c2)nc1Nc1cccc(-c2ncn(C)n2)c1OC
InChIInChI=1S/C26H25N9O3.C8H10N2.C2H4O2.C2H6.2CH4/c1-4-38-25(36)20-14-27-26(30-17-13-29-35(15-17)18-9-6-5-7-10-18)32-24(20)31-21-12-8-11-19(22(21)37-3)23-28-16-34(2)33-23;1-2-10(9)8-6-4-3-5-7-8;1-2(3)4;1-2;;/h5-16H,4H2,1-3H3,(H2,27,30,31,32);2-7H,1,9H2;1H3,(H,3,4);1-2H3;2*1H4
InChIKeyGTEZECNCSMEREU-UHFFFAOYSA-N
XLogP8.03
TPSA200.46 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500767.94
LogP ≤ 58.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.C.C=CN(N)c1ccccc1.CC.CC(=O)O.CCOC(=O)c1cnc(Nc2cnn(-c3ccccc3)c2)nc1Nc1cccc(-c2ncn(C)n2)c1OC.
What is the InChIKey of 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?
The InChIKey is GTEZECNCSMEREU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N9O3.C8H10N2.C2H4O2.C2H6.2CH4/c1-4-38-25(36)20-14-27-26(30-17-13-29-35(15-17)18-9-6-5-7-10-18)32-24(20)31-21-12-8-11-19(22(21)37-3)23-28-16-34(2)33-23;1-2-10(9)8-6-4-3-5-7-8;1-2(3)4;1-2;;/h5-16H,4H2,1-3H3,(H2,27,30,31,32);2-7H,1,9H2;1H3,(H,3,4);1-2H3;2*1H4.
What are the key properties of 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?
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 has a molecular weight of 767.94 g/mol, XLogP of 8.03, 11 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171818566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).