methyl 2-[4-[3-[N-[(2,5-dimethylphenyl)methoxy]-C-methylcarbonimidoyl]phenoxy]-6-methoxy-2-methylpyrimidin-5-yl]-3-methoxyprop-2-enoate

C28H31N3O6 — CID 54401372

IUPACmethyl 2-[4-[3-[N-[(2,5-dimethylphenyl)methoxy]-C-methylcarbonimidoyl]phenoxy]-6-methoxy-2-methylpyrimidin-5-yl]-3-methoxyprop-2-enoate
SMILESCOC=C(C(=O)OC)c1c(OC)nc(C)nc1Oc1cccc(C(C)=NOCc2cc(C)ccc2C)c1
InChIInChI=1S/C28H31N3O6/c1-17-11-12-18(2)22(13-17)15-36-31-19(3)21-9-8-10-23(14-21)37-27-25(24(16-33-5)28(32)35-7)26(34-6)29-20(4)30-27/h8-14,16H,15H2,1-7H3
InChIKeyVNRDLPZEMTWJMU-UHFFFAOYSA-N
MW505.57 g/mol
LogP5.30
Rot. Bonds10

About methyl 2-[4-[3-[N-[(2,5-dimethylphenyl)methoxy]-C-methylcarbonimidoyl]phenoxy]-6-methoxy-2-methylpyrimidin-5-yl]-3-methoxyprop-2-enoate

methyl 2-[4-[3-[N-[(2,5-dimethylphenyl)methoxy]-C-methylcarbonimidoyl]phenoxy]-6-methoxy-2-methylpyrimidin-5-yl]-3-methoxyprop-2-enoate (PubChem CID 54401372) has the molecular formula C28H31N3O6 and a molecular weight of 505.57 g/mol. Its IUPAC name is methyl 2-[4-[3-[N-[(2,5-dimethylphenyl)methoxy]-C-methylcarbonimidoyl]phenoxy]-6-methoxy-2-methylpyrimidin-5-yl]-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[4-[3-[N-[(2,5-dimethylphenyl)methoxy]-C-methylcarbonimidoyl]phenoxy]-6-methoxy-2-methylpyrimidin-5-yl]-3-methoxyprop-2-enoate
PubChem CID54401372
Molecular FormulaC28H31N3O6
Molecular Weight505.57 g/mol
Exact Mass505.22
IUPAC Namemethyl 2-[4-[3-[N-[(2,5-dimethylphenyl)methoxy]-C-methylcarbonimidoyl]phenoxy]-6-methoxy-2-methylpyrimidin-5-yl]-3-methoxyprop-2-enoate
SMILESCOC=C(C(=O)OC)c1c(OC)nc(C)nc1Oc1cccc(C(C)=NOCc2cc(C)ccc2C)c1
InChIInChI=1S/C28H31N3O6/c1-17-11-12-18(2)22(13-17)15-36-31-19(3)21-9-8-10-23(14-21)37-27-25(24(16-33-5)28(32)35-7)26(34-6)29-20(4)30-27/h8-14,16H,15H2,1-7H3
InChIKeyVNRDLPZEMTWJMU-UHFFFAOYSA-N
XLogP5.30
TPSA101.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.57
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 methyl 2-[4-[3-[N-[(2,5-dimethylphenyl)methoxy]-C-methylcarbonimidoyl]phenoxy]-6-methoxy-2-methylpyrimidin-5-yl]-3-methoxyprop-2-enoate?
The IUPAC name of methyl 2-[4-[3-[N-[(2,5-dimethylphenyl)methoxy]-C-methylcarbonimidoyl]phenoxy]-6-methoxy-2-methylpyrimidin-5-yl]-3-methoxyprop-2-enoate (CID 54401372) is methyl 2-[4-[3-[N-[(2,5-dimethylphenyl)methoxy]-C-methylcarbonimidoyl]phenoxy]-6-methoxy-2-methylpyrimidin-5-yl]-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl 2-[4-[3-[N-[(2,5-dimethylphenyl)methoxy]-C-methylcarbonimidoyl]phenoxy]-6-methoxy-2-methylpyrimidin-5-yl]-3-methoxyprop-2-enoate?
The canonical SMILES for methyl 2-[4-[3-[N-[(2,5-dimethylphenyl)methoxy]-C-methylcarbonimidoyl]phenoxy]-6-methoxy-2-methylpyrimidin-5-yl]-3-methoxyprop-2-enoate is COC=C(C(=O)OC)c1c(OC)nc(C)nc1Oc1cccc(C(C)=NOCc2cc(C)ccc2C)c1.
What is the InChIKey of methyl 2-[4-[3-[N-[(2,5-dimethylphenyl)methoxy]-C-methylcarbonimidoyl]phenoxy]-6-methoxy-2-methylpyrimidin-5-yl]-3-methoxyprop-2-enoate?
The InChIKey is VNRDLPZEMTWJMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O6/c1-17-11-12-18(2)22(13-17)15-36-31-19(3)21-9-8-10-23(14-21)37-27-25(24(16-33-5)28(32)35-7)26(34-6)29-20(4)30-27/h8-14,16H,15H2,1-7H3.
What are the key properties of methyl 2-[4-[3-[N-[(2,5-dimethylphenyl)methoxy]-C-methylcarbonimidoyl]phenoxy]-6-methoxy-2-methylpyrimidin-5-yl]-3-methoxyprop-2-enoate?
methyl 2-[4-[3-[N-[(2,5-dimethylphenyl)methoxy]-C-methylcarbonimidoyl]phenoxy]-6-methoxy-2-methylpyrimidin-5-yl]-3-methoxyprop-2-enoate has a molecular weight of 505.57 g/mol, XLogP of 5.30, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[3-[N-[(2,5-dimethylphenyl)methoxy]-C-methylcarbonimidoyl]phenoxy]-6-methoxy-2-methylpyrimidin-5-yl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 54401372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).