1-[2-(2,4-dichlorophenyl)ethyl]-2-[2-methoxy-6-(3-methoxyphenyl)pyrimidin-4-yl]-2-[2-(4-methoxyphenyl)ethyl]-1-[2-methyl-6-[3-[2-(2H-tetrazol-5-yl)propan-2-yl]phenyl]pyrimidin-4-yl]hydrazine

C44H44Cl2N10O3 — CID 90878581

IUPAC1-[2-(2,4-dichlorophenyl)ethyl]-2-[2-methoxy-6-(3-methoxyphenyl)pyrimidin-4-yl]-2-[2-(4-methoxyphenyl)ethyl]-1-[2-methyl-6-[3-[2-(2H-tetrazol-5-yl)propan-2-yl]phenyl]pyrimidin-4-yl]hydrazine
SMILESCOc1ccc(CCN(c2cc(-c3cccc(OC)c3)nc(OC)n2)N(CCc2ccc(Cl)cc2Cl)c2cc(-c3cccc(C(C)(C)c4nn[nH]n4)c3)nc(C)n2)cc1
InChIInChI=1S/C44H44Cl2N10O3/c1-28-47-38(31-9-7-11-33(23-31)44(2,3)42-51-53-54-52-42)26-40(48-28)56(22-20-30-15-16-34(45)25-37(30)46)55(21-19-29-13-17-35(57-4)18-14-29)41-27-39(49-43(50-41)59-6)32-10-8-12-36(24-32)58-5/h7-18,23-27H,19-22H2,1-6H3,(H,51,52,53,54)
InChIKeyBEFICIMMMVTQMA-UHFFFAOYSA-N
MW831.81 g/mol
LogP8.79
Rot. Bonds16

About 1-[2-(2,4-dichlorophenyl)ethyl]-2-[2-methoxy-6-(3-methoxyphenyl)pyrimidin-4-yl]-2-[2-(4-methoxyphenyl)ethyl]-1-[2-methyl-6-[3-[2-(2H-tetrazol-5-yl)propan-2-yl]phenyl]pyrimidin-4-yl]hydrazine

1-[2-(2,4-dichlorophenyl)ethyl]-2-[2-methoxy-6-(3-methoxyphenyl)pyrimidin-4-yl]-2-[2-(4-methoxyphenyl)ethyl]-1-[2-methyl-6-[3-[2-(2H-tetrazol-5-yl)propan-2-yl]phenyl]pyrimidin-4-yl]hydrazine (PubChem CID 90878581) has the molecular formula C44H44Cl2N10O3 and a molecular weight of 831.81 g/mol. Its IUPAC name is 1-[2-(2,4-dichlorophenyl)ethyl]-2-[2-methoxy-6-(3-methoxyphenyl)pyrimidin-4-yl]-2-[2-(4-methoxyphenyl)ethyl]-1-[2-methyl-6-[3-[2-(2H-tetrazol-5-yl)propan-2-yl]phenyl]pyrimidin-4-yl]hydrazine.

Molecular Properties

Compound Name1-[2-(2,4-dichlorophenyl)ethyl]-2-[2-methoxy-6-(3-methoxyphenyl)pyrimidin-4-yl]-2-[2-(4-methoxyphenyl)ethyl]-1-[2-methyl-6-[3-[2-(2H-tetrazol-5-yl)propan-2-yl]phenyl]pyrimidin-4-yl]hydrazine
PubChem CID90878581
Molecular FormulaC44H44Cl2N10O3
Molecular Weight831.81 g/mol
Exact Mass830.30
IUPAC Name1-[2-(2,4-dichlorophenyl)ethyl]-2-[2-methoxy-6-(3-methoxyphenyl)pyrimidin-4-yl]-2-[2-(4-methoxyphenyl)ethyl]-1-[2-methyl-6-[3-[2-(2H-tetrazol-5-yl)propan-2-yl]phenyl]pyrimidin-4-yl]hydrazine
SMILESCOc1ccc(CCN(c2cc(-c3cccc(OC)c3)nc(OC)n2)N(CCc2ccc(Cl)cc2Cl)c2cc(-c3cccc(C(C)(C)c4nn[nH]n4)c3)nc(C)n2)cc1
InChIInChI=1S/C44H44Cl2N10O3/c1-28-47-38(31-9-7-11-33(23-31)44(2,3)42-51-53-54-52-42)26-40(48-28)56(22-20-30-15-16-34(45)25-37(30)46)55(21-19-29-13-17-35(57-4)18-14-29)41-27-39(49-43(50-41)59-6)32-10-8-12-36(24-32)58-5/h7-18,23-27H,19-22H2,1-6H3,(H,51,52,53,54)
InChIKeyBEFICIMMMVTQMA-UHFFFAOYSA-N
XLogP8.79
TPSA140.19 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500831.81
LogP ≤ 58.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-dichlorophenyl)ethyl]-2-[2-methoxy-6-(3-methoxyphenyl)pyrimidin-4-yl]-2-[2-(4-methoxyphenyl)ethyl]-1-[2-methyl-6-[3-[2-(2H-tetrazol-5-yl)propan-2-yl]phenyl]pyrimidin-4-yl]hydrazine?
The IUPAC name of 1-[2-(2,4-dichlorophenyl)ethyl]-2-[2-methoxy-6-(3-methoxyphenyl)pyrimidin-4-yl]-2-[2-(4-methoxyphenyl)ethyl]-1-[2-methyl-6-[3-[2-(2H-tetrazol-5-yl)propan-2-yl]phenyl]pyrimidin-4-yl]hydrazine (CID 90878581) is 1-[2-(2,4-dichlorophenyl)ethyl]-2-[2-methoxy-6-(3-methoxyphenyl)pyrimidin-4-yl]-2-[2-(4-methoxyphenyl)ethyl]-1-[2-methyl-6-[3-[2-(2H-tetrazol-5-yl)propan-2-yl]phenyl]pyrimidin-4-yl]hydrazine.
What is the SMILES notation for 1-[2-(2,4-dichlorophenyl)ethyl]-2-[2-methoxy-6-(3-methoxyphenyl)pyrimidin-4-yl]-2-[2-(4-methoxyphenyl)ethyl]-1-[2-methyl-6-[3-[2-(2H-tetrazol-5-yl)propan-2-yl]phenyl]pyrimidin-4-yl]hydrazine?
The canonical SMILES for 1-[2-(2,4-dichlorophenyl)ethyl]-2-[2-methoxy-6-(3-methoxyphenyl)pyrimidin-4-yl]-2-[2-(4-methoxyphenyl)ethyl]-1-[2-methyl-6-[3-[2-(2H-tetrazol-5-yl)propan-2-yl]phenyl]pyrimidin-4-yl]hydrazine is COc1ccc(CCN(c2cc(-c3cccc(OC)c3)nc(OC)n2)N(CCc2ccc(Cl)cc2Cl)c2cc(-c3cccc(C(C)(C)c4nn[nH]n4)c3)nc(C)n2)cc1.
What is the InChIKey of 1-[2-(2,4-dichlorophenyl)ethyl]-2-[2-methoxy-6-(3-methoxyphenyl)pyrimidin-4-yl]-2-[2-(4-methoxyphenyl)ethyl]-1-[2-methyl-6-[3-[2-(2H-tetrazol-5-yl)propan-2-yl]phenyl]pyrimidin-4-yl]hydrazine?
The InChIKey is BEFICIMMMVTQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H44Cl2N10O3/c1-28-47-38(31-9-7-11-33(23-31)44(2,3)42-51-53-54-52-42)26-40(48-28)56(22-20-30-15-16-34(45)25-37(30)46)55(21-19-29-13-17-35(57-4)18-14-29)41-27-39(49-43(50-41)59-6)32-10-8-12-36(24-32)58-5/h7-18,23-27H,19-22H2,1-6H3,(H,51,52,53,54).
What are the key properties of 1-[2-(2,4-dichlorophenyl)ethyl]-2-[2-methoxy-6-(3-methoxyphenyl)pyrimidin-4-yl]-2-[2-(4-methoxyphenyl)ethyl]-1-[2-methyl-6-[3-[2-(2H-tetrazol-5-yl)propan-2-yl]phenyl]pyrimidin-4-yl]hydrazine?
1-[2-(2,4-dichlorophenyl)ethyl]-2-[2-methoxy-6-(3-methoxyphenyl)pyrimidin-4-yl]-2-[2-(4-methoxyphenyl)ethyl]-1-[2-methyl-6-[3-[2-(2H-tetrazol-5-yl)propan-2-yl]phenyl]pyrimidin-4-yl]hydrazine has a molecular weight of 831.81 g/mol, XLogP of 8.79, 16 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-dichlorophenyl)ethyl]-2-[2-methoxy-6-(3-methoxyphenyl)pyrimidin-4-yl]-2-[2-(4-methoxyphenyl)ethyl]-1-[2-methyl-6-[3-[2-(2H-tetrazol-5-yl)propan-2-yl]phenyl]pyrimidin-4-yl]hydrazine is sourced from PubChem (CID 90878581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).