methyl (Z)-3-methoxy-2-[4-methoxy-2-methyl-6-(3-methyl-5-propan-2-ylphenoxy)pyrimidin-5-yl]prop-2-enoate

C21H26N2O5 — CID 67742301

IUPACmethyl (Z)-3-methoxy-2-[4-methoxy-2-methyl-6-(3-methyl-5-propan-2-ylphenoxy)pyrimidin-5-yl]prop-2-enoate
SMILESCO/C=C(\C(=O)OC)c1c(OC)nc(C)nc1Oc1cc(C)cc(C(C)C)c1
InChIInChI=1S/C21H26N2O5/c1-12(2)15-8-13(3)9-16(10-15)28-20-18(17(11-25-5)21(24)27-7)19(26-6)22-14(4)23-20/h8-12H,1-7H3/b17-11-
InChIKeyHEJBVXJCLNQDCS-BOPFTXTBSA-N
MW386.45 g/mol
LogP4.18
Rot. Bonds7

About methyl (Z)-3-methoxy-2-[4-methoxy-2-methyl-6-(3-methyl-5-propan-2-ylphenoxy)pyrimidin-5-yl]prop-2-enoate

methyl (Z)-3-methoxy-2-[4-methoxy-2-methyl-6-(3-methyl-5-propan-2-ylphenoxy)pyrimidin-5-yl]prop-2-enoate (PubChem CID 67742301) has the molecular formula C21H26N2O5 and a molecular weight of 386.45 g/mol. Its IUPAC name is methyl (Z)-3-methoxy-2-[4-methoxy-2-methyl-6-(3-methyl-5-propan-2-ylphenoxy)pyrimidin-5-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-methoxy-2-[4-methoxy-2-methyl-6-(3-methyl-5-propan-2-ylphenoxy)pyrimidin-5-yl]prop-2-enoate
PubChem CID67742301
Molecular FormulaC21H26N2O5
Molecular Weight386.45 g/mol
Exact Mass386.18
IUPAC Namemethyl (Z)-3-methoxy-2-[4-methoxy-2-methyl-6-(3-methyl-5-propan-2-ylphenoxy)pyrimidin-5-yl]prop-2-enoate
SMILESCO/C=C(\C(=O)OC)c1c(OC)nc(C)nc1Oc1cc(C)cc(C(C)C)c1
InChIInChI=1S/C21H26N2O5/c1-12(2)15-8-13(3)9-16(10-15)28-20-18(17(11-25-5)21(24)27-7)19(26-6)22-14(4)23-20/h8-12H,1-7H3/b17-11-
InChIKeyHEJBVXJCLNQDCS-BOPFTXTBSA-N
XLogP4.18
TPSA79.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-methoxy-2-[4-methoxy-2-methyl-6-(3-methyl-5-propan-2-ylphenoxy)pyrimidin-5-yl]prop-2-enoate?
The IUPAC name of methyl (Z)-3-methoxy-2-[4-methoxy-2-methyl-6-(3-methyl-5-propan-2-ylphenoxy)pyrimidin-5-yl]prop-2-enoate (CID 67742301) is methyl (Z)-3-methoxy-2-[4-methoxy-2-methyl-6-(3-methyl-5-propan-2-ylphenoxy)pyrimidin-5-yl]prop-2-enoate.
What is the SMILES notation for methyl (Z)-3-methoxy-2-[4-methoxy-2-methyl-6-(3-methyl-5-propan-2-ylphenoxy)pyrimidin-5-yl]prop-2-enoate?
The canonical SMILES for methyl (Z)-3-methoxy-2-[4-methoxy-2-methyl-6-(3-methyl-5-propan-2-ylphenoxy)pyrimidin-5-yl]prop-2-enoate is CO/C=C(\C(=O)OC)c1c(OC)nc(C)nc1Oc1cc(C)cc(C(C)C)c1.
What is the InChIKey of methyl (Z)-3-methoxy-2-[4-methoxy-2-methyl-6-(3-methyl-5-propan-2-ylphenoxy)pyrimidin-5-yl]prop-2-enoate?
The InChIKey is HEJBVXJCLNQDCS-BOPFTXTBSA-N. The full InChI is InChI=1S/C21H26N2O5/c1-12(2)15-8-13(3)9-16(10-15)28-20-18(17(11-25-5)21(24)27-7)19(26-6)22-14(4)23-20/h8-12H,1-7H3/b17-11-.
What are the key properties of methyl (Z)-3-methoxy-2-[4-methoxy-2-methyl-6-(3-methyl-5-propan-2-ylphenoxy)pyrimidin-5-yl]prop-2-enoate?
methyl (Z)-3-methoxy-2-[4-methoxy-2-methyl-6-(3-methyl-5-propan-2-ylphenoxy)pyrimidin-5-yl]prop-2-enoate has a molecular weight of 386.45 g/mol, XLogP of 4.18, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-methoxy-2-[4-methoxy-2-methyl-6-(3-methyl-5-propan-2-ylphenoxy)pyrimidin-5-yl]prop-2-enoate is sourced from PubChem (CID 67742301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).