ethyl 3-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenoxy]-3-[ethyl-[[3-[2-methoxy-6-[N-[2-(4-methoxyphenyl)ethyl]anilino]pyrimidin-4-yl]phenyl]carbamoyl]amino]-2-methylpropanoate

C54H56Cl2N8O7 — CID 87756072

IUPACethyl 3-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenoxy]-3-[ethyl-[[3-[2-methoxy-6-[N-[2-(4-methoxyphenyl)ethyl]anilino]pyrimidin-4-yl]phenyl]carbamoyl]amino]-2-methylpropanoate
SMILESCCOC(=O)C(C)C(Oc1cccc(-c2cc(NCCc3ccc(Cl)cc3Cl)nc(OC)n2)c1)N(CC)C(=O)Nc1cccc(-c2cc(N(CCc3ccc(OC)cc3)c3ccccc3)nc(OC)n2)c1
InChIInChI=1S/C54H56Cl2N8O7/c1-7-63(50(35(3)51(65)70-8-2)71-44-19-13-15-39(31-44)46-33-48(61-52(59-46)68-5)57-28-26-37-22-23-40(55)32-45(37)56)54(66)58-41-16-12-14-38(30-41)47-34-49(62-53(60-47)69-6)64(42-17-10-9-11-18-42)29-27-36-20-24-43(67-4)25-21-36/h9-25,30-35,50H,7-8,26-29H2,1-6H3,(H,58,66)(H,57,59,61)
InChIKeyKATAPESKRZLZNJ-UHFFFAOYSA-N
MW1000.00 g/mol
LogP11.43
Rot. Bonds22

About ethyl 3-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenoxy]-3-[ethyl-[[3-[2-methoxy-6-[N-[2-(4-methoxyphenyl)ethyl]anilino]pyrimidin-4-yl]phenyl]carbamoyl]amino]-2-methylpropanoate

ethyl 3-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenoxy]-3-[ethyl-[[3-[2-methoxy-6-[N-[2-(4-methoxyphenyl)ethyl]anilino]pyrimidin-4-yl]phenyl]carbamoyl]amino]-2-methylpropanoate (PubChem CID 87756072) has the molecular formula C54H56Cl2N8O7 and a molecular weight of 1000.00 g/mol. Its IUPAC name is ethyl 3-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenoxy]-3-[ethyl-[[3-[2-methoxy-6-[N-[2-(4-methoxyphenyl)ethyl]anilino]pyrimidin-4-yl]phenyl]carbamoyl]amino]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 3-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenoxy]-3-[ethyl-[[3-[2-methoxy-6-[N-[2-(4-methoxyphenyl)ethyl]anilino]pyrimidin-4-yl]phenyl]carbamoyl]amino]-2-methylpropanoate
PubChem CID87756072
Molecular FormulaC54H56Cl2N8O7
Molecular Weight1000.00 g/mol
Exact Mass998.36
IUPAC Nameethyl 3-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenoxy]-3-[ethyl-[[3-[2-methoxy-6-[N-[2-(4-methoxyphenyl)ethyl]anilino]pyrimidin-4-yl]phenyl]carbamoyl]amino]-2-methylpropanoate
SMILESCCOC(=O)C(C)C(Oc1cccc(-c2cc(NCCc3ccc(Cl)cc3Cl)nc(OC)n2)c1)N(CC)C(=O)Nc1cccc(-c2cc(N(CCc3ccc(OC)cc3)c3ccccc3)nc(OC)n2)c1
InChIInChI=1S/C54H56Cl2N8O7/c1-7-63(50(35(3)51(65)70-8-2)71-44-19-13-15-39(31-44)46-33-48(61-52(59-46)68-5)57-28-26-37-22-23-40(55)32-45(37)56)54(66)58-41-16-12-14-38(30-41)47-34-49(62-53(60-47)69-6)64(42-17-10-9-11-18-42)29-27-36-20-24-43(67-4)25-21-36/h9-25,30-35,50H,7-8,26-29H2,1-6H3,(H,58,66)(H,57,59,61)
InChIKeyKATAPESKRZLZNJ-UHFFFAOYSA-N
XLogP11.43
TPSA162.39 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds22
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001000.00
LogP ≤ 511.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze ethyl 3-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenoxy]-3-[ethyl-[[3-[2-methoxy-6-[N-[2-(4-methoxyphenyl)ethyl]anilino]pyrimidin-4-yl]phenyl]carbamoyl]amino]-2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenoxy]-3-[ethyl-[[3-[2-methoxy-6-[N-[2-(4-methoxyphenyl)ethyl]anilino]pyrimidin-4-yl]phenyl]carbamoyl]amino]-2-methylpropanoate?
The IUPAC name of ethyl 3-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenoxy]-3-[ethyl-[[3-[2-methoxy-6-[N-[2-(4-methoxyphenyl)ethyl]anilino]pyrimidin-4-yl]phenyl]carbamoyl]amino]-2-methylpropanoate (CID 87756072) is ethyl 3-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenoxy]-3-[ethyl-[[3-[2-methoxy-6-[N-[2-(4-methoxyphenyl)ethyl]anilino]pyrimidin-4-yl]phenyl]carbamoyl]amino]-2-methylpropanoate.
What is the SMILES notation for ethyl 3-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenoxy]-3-[ethyl-[[3-[2-methoxy-6-[N-[2-(4-methoxyphenyl)ethyl]anilino]pyrimidin-4-yl]phenyl]carbamoyl]amino]-2-methylpropanoate?
The canonical SMILES for ethyl 3-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenoxy]-3-[ethyl-[[3-[2-methoxy-6-[N-[2-(4-methoxyphenyl)ethyl]anilino]pyrimidin-4-yl]phenyl]carbamoyl]amino]-2-methylpropanoate is CCOC(=O)C(C)C(Oc1cccc(-c2cc(NCCc3ccc(Cl)cc3Cl)nc(OC)n2)c1)N(CC)C(=O)Nc1cccc(-c2cc(N(CCc3ccc(OC)cc3)c3ccccc3)nc(OC)n2)c1.
What is the InChIKey of ethyl 3-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenoxy]-3-[ethyl-[[3-[2-methoxy-6-[N-[2-(4-methoxyphenyl)ethyl]anilino]pyrimidin-4-yl]phenyl]carbamoyl]amino]-2-methylpropanoate?
The InChIKey is KATAPESKRZLZNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H56Cl2N8O7/c1-7-63(50(35(3)51(65)70-8-2)71-44-19-13-15-39(31-44)46-33-48(61-52(59-46)68-5)57-28-26-37-22-23-40(55)32-45(37)56)54(66)58-41-16-12-14-38(30-41)47-34-49(62-53(60-47)69-6)64(42-17-10-9-11-18-42)29-27-36-20-24-43(67-4)25-21-36/h9-25,30-35,50H,7-8,26-29H2,1-6H3,(H,58,66)(H,57,59,61).
What are the key properties of ethyl 3-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenoxy]-3-[ethyl-[[3-[2-methoxy-6-[N-[2-(4-methoxyphenyl)ethyl]anilino]pyrimidin-4-yl]phenyl]carbamoyl]amino]-2-methylpropanoate?
ethyl 3-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenoxy]-3-[ethyl-[[3-[2-methoxy-6-[N-[2-(4-methoxyphenyl)ethyl]anilino]pyrimidin-4-yl]phenyl]carbamoyl]amino]-2-methylpropanoate has a molecular weight of 1000.00 g/mol, XLogP of 11.43, 22 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenoxy]-3-[ethyl-[[3-[2-methoxy-6-[N-[2-(4-methoxyphenyl)ethyl]anilino]pyrimidin-4-yl]phenyl]carbamoyl]amino]-2-methylpropanoate is sourced from PubChem (CID 87756072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).