methyl (E)-2-(acetyloxymethyl)-4-[6-oxo-2-phenyl-5-(phenylmethoxycarbonylamino)pyrimidin-1-yl]but-2-enoate

C26H25N3O7 — CID 10435716

IUPACmethyl (E)-2-(acetyloxymethyl)-4-[6-oxo-2-phenyl-5-(phenylmethoxycarbonylamino)pyrimidin-1-yl]but-2-enoate
SMILESCOC(=O)/C(=C/Cn1c(-c2ccccc2)ncc(NC(=O)OCc2ccccc2)c1=O)COC(C)=O
InChIInChI=1S/C26H25N3O7/c1-18(30)35-17-21(25(32)34-2)13-14-29-23(20-11-7-4-8-12-20)27-15-22(24(29)31)28-26(33)36-16-19-9-5-3-6-10-19/h3-13,15H,14,16-17H2,1-2H3,(H,28,33)/b21-13+
InChIKeyKRDBJCISAUXTLS-FYJGNVAPSA-N
MW491.50 g/mol
LogP3.32
Rot. Bonds9

About methyl (E)-2-(acetyloxymethyl)-4-[6-oxo-2-phenyl-5-(phenylmethoxycarbonylamino)pyrimidin-1-yl]but-2-enoate

methyl (E)-2-(acetyloxymethyl)-4-[6-oxo-2-phenyl-5-(phenylmethoxycarbonylamino)pyrimidin-1-yl]but-2-enoate (PubChem CID 10435716) has the molecular formula C26H25N3O7 and a molecular weight of 491.50 g/mol. Its IUPAC name is methyl (E)-2-(acetyloxymethyl)-4-[6-oxo-2-phenyl-5-(phenylmethoxycarbonylamino)pyrimidin-1-yl]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-(acetyloxymethyl)-4-[6-oxo-2-phenyl-5-(phenylmethoxycarbonylamino)pyrimidin-1-yl]but-2-enoate
PubChem CID10435716
Molecular FormulaC26H25N3O7
Molecular Weight491.50 g/mol
Exact Mass491.17
IUPAC Namemethyl (E)-2-(acetyloxymethyl)-4-[6-oxo-2-phenyl-5-(phenylmethoxycarbonylamino)pyrimidin-1-yl]but-2-enoate
SMILESCOC(=O)/C(=C/Cn1c(-c2ccccc2)ncc(NC(=O)OCc2ccccc2)c1=O)COC(C)=O
InChIInChI=1S/C26H25N3O7/c1-18(30)35-17-21(25(32)34-2)13-14-29-23(20-11-7-4-8-12-20)27-15-22(24(29)31)28-26(33)36-16-19-9-5-3-6-10-19/h3-13,15H,14,16-17H2,1-2H3,(H,28,33)/b21-13+
InChIKeyKRDBJCISAUXTLS-FYJGNVAPSA-N
XLogP3.32
TPSA125.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.50
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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 (E)-2-(acetyloxymethyl)-4-[6-oxo-2-phenyl-5-(phenylmethoxycarbonylamino)pyrimidin-1-yl]but-2-enoate?
The IUPAC name of methyl (E)-2-(acetyloxymethyl)-4-[6-oxo-2-phenyl-5-(phenylmethoxycarbonylamino)pyrimidin-1-yl]but-2-enoate (CID 10435716) is methyl (E)-2-(acetyloxymethyl)-4-[6-oxo-2-phenyl-5-(phenylmethoxycarbonylamino)pyrimidin-1-yl]but-2-enoate.
What is the SMILES notation for methyl (E)-2-(acetyloxymethyl)-4-[6-oxo-2-phenyl-5-(phenylmethoxycarbonylamino)pyrimidin-1-yl]but-2-enoate?
The canonical SMILES for methyl (E)-2-(acetyloxymethyl)-4-[6-oxo-2-phenyl-5-(phenylmethoxycarbonylamino)pyrimidin-1-yl]but-2-enoate is COC(=O)/C(=C/Cn1c(-c2ccccc2)ncc(NC(=O)OCc2ccccc2)c1=O)COC(C)=O.
What is the InChIKey of methyl (E)-2-(acetyloxymethyl)-4-[6-oxo-2-phenyl-5-(phenylmethoxycarbonylamino)pyrimidin-1-yl]but-2-enoate?
The InChIKey is KRDBJCISAUXTLS-FYJGNVAPSA-N. The full InChI is InChI=1S/C26H25N3O7/c1-18(30)35-17-21(25(32)34-2)13-14-29-23(20-11-7-4-8-12-20)27-15-22(24(29)31)28-26(33)36-16-19-9-5-3-6-10-19/h3-13,15H,14,16-17H2,1-2H3,(H,28,33)/b21-13+.
What are the key properties of methyl (E)-2-(acetyloxymethyl)-4-[6-oxo-2-phenyl-5-(phenylmethoxycarbonylamino)pyrimidin-1-yl]but-2-enoate?
methyl (E)-2-(acetyloxymethyl)-4-[6-oxo-2-phenyl-5-(phenylmethoxycarbonylamino)pyrimidin-1-yl]but-2-enoate has a molecular weight of 491.50 g/mol, XLogP of 3.32, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-(acetyloxymethyl)-4-[6-oxo-2-phenyl-5-(phenylmethoxycarbonylamino)pyrimidin-1-yl]but-2-enoate is sourced from PubChem (CID 10435716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).