methyl 4-[1-[2-[2-[4-[(4-methoxyphenyl)methylamino]-2-pyridinyl]phenoxy]pyrimidin-4-yl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate

C38H38N4O6 — CID 18353316

IUPACmethyl 4-[1-[2-[2-[4-[(4-methoxyphenyl)methylamino]-2-pyridinyl]phenoxy]pyrimidin-4-yl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
SMILESCOC(=O)c1ccc(C(CC(=O)OC(C)(C)C)c2ccnc(Oc3ccccc3-c3cc(NCc4ccc(OC)cc4)ccn3)n2)cc1
InChIInChI=1S/C38H38N4O6/c1-38(2,3)48-35(43)23-31(26-12-14-27(15-13-26)36(44)46-5)32-19-21-40-37(42-32)47-34-9-7-6-8-30(34)33-22-28(18-20-39-33)41-24-25-10-16-29(45-4)17-11-25/h6-22,31H,23-24H2,1-5H3,(H,39,41)
InChIKeyDBNGEULVFSHUCZ-UHFFFAOYSA-N
MW646.74 g/mol
LogP7.60
Rot. Bonds12

About methyl 4-[1-[2-[2-[4-[(4-methoxyphenyl)methylamino]-2-pyridinyl]phenoxy]pyrimidin-4-yl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate

methyl 4-[1-[2-[2-[4-[(4-methoxyphenyl)methylamino]-2-pyridinyl]phenoxy]pyrimidin-4-yl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate (PubChem CID 18353316) has the molecular formula C38H38N4O6 and a molecular weight of 646.74 g/mol. Its IUPAC name is methyl 4-[1-[2-[2-[4-[(4-methoxyphenyl)methylamino]-2-pyridinyl]phenoxy]pyrimidin-4-yl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-[2-[2-[4-[(4-methoxyphenyl)methylamino]-2-pyridinyl]phenoxy]pyrimidin-4-yl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
PubChem CID18353316
Molecular FormulaC38H38N4O6
Molecular Weight646.74 g/mol
Exact Mass646.28
IUPAC Namemethyl 4-[1-[2-[2-[4-[(4-methoxyphenyl)methylamino]-2-pyridinyl]phenoxy]pyrimidin-4-yl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
SMILESCOC(=O)c1ccc(C(CC(=O)OC(C)(C)C)c2ccnc(Oc3ccccc3-c3cc(NCc4ccc(OC)cc4)ccn3)n2)cc1
InChIInChI=1S/C38H38N4O6/c1-38(2,3)48-35(43)23-31(26-12-14-27(15-13-26)36(44)46-5)32-19-21-40-37(42-32)47-34-9-7-6-8-30(34)33-22-28(18-20-39-33)41-24-25-10-16-29(45-4)17-11-25/h6-22,31H,23-24H2,1-5H3,(H,39,41)
InChIKeyDBNGEULVFSHUCZ-UHFFFAOYSA-N
XLogP7.60
TPSA121.76 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.74
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[2-[2-[4-[(4-methoxyphenyl)methylamino]-2-pyridinyl]phenoxy]pyrimidin-4-yl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate?
The IUPAC name of methyl 4-[1-[2-[2-[4-[(4-methoxyphenyl)methylamino]-2-pyridinyl]phenoxy]pyrimidin-4-yl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate (CID 18353316) is methyl 4-[1-[2-[2-[4-[(4-methoxyphenyl)methylamino]-2-pyridinyl]phenoxy]pyrimidin-4-yl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate.
What is the SMILES notation for methyl 4-[1-[2-[2-[4-[(4-methoxyphenyl)methylamino]-2-pyridinyl]phenoxy]pyrimidin-4-yl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate?
The canonical SMILES for methyl 4-[1-[2-[2-[4-[(4-methoxyphenyl)methylamino]-2-pyridinyl]phenoxy]pyrimidin-4-yl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate is COC(=O)c1ccc(C(CC(=O)OC(C)(C)C)c2ccnc(Oc3ccccc3-c3cc(NCc4ccc(OC)cc4)ccn3)n2)cc1.
What is the InChIKey of methyl 4-[1-[2-[2-[4-[(4-methoxyphenyl)methylamino]-2-pyridinyl]phenoxy]pyrimidin-4-yl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate?
The InChIKey is DBNGEULVFSHUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38N4O6/c1-38(2,3)48-35(43)23-31(26-12-14-27(15-13-26)36(44)46-5)32-19-21-40-37(42-32)47-34-9-7-6-8-30(34)33-22-28(18-20-39-33)41-24-25-10-16-29(45-4)17-11-25/h6-22,31H,23-24H2,1-5H3,(H,39,41).
What are the key properties of methyl 4-[1-[2-[2-[4-[(4-methoxyphenyl)methylamino]-2-pyridinyl]phenoxy]pyrimidin-4-yl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate?
methyl 4-[1-[2-[2-[4-[(4-methoxyphenyl)methylamino]-2-pyridinyl]phenoxy]pyrimidin-4-yl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate has a molecular weight of 646.74 g/mol, XLogP of 7.60, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[2-[2-[4-[(4-methoxyphenyl)methylamino]-2-pyridinyl]phenoxy]pyrimidin-4-yl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate is sourced from PubChem (CID 18353316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).