(E)-3-methoxy-2-[2-[C-methyl-N-(6-phenylpyrimidin-4-yl)oxycarbonimidoyl]phenyl]prop-2-enoic acid

C22H19N3O4 — CID 151117860

IUPAC(E)-3-methoxy-2-[2-[C-methyl-N-(6-phenylpyrimidin-4-yl)oxycarbonimidoyl]phenyl]prop-2-enoic acid
SMILESCO/C=C(/C(=O)O)c1ccccc1C(C)=NOc1cc(-c2ccccc2)ncn1
InChIInChI=1S/C22H19N3O4/c1-15(17-10-6-7-11-18(17)19(13-28-2)22(26)27)25-29-21-12-20(23-14-24-21)16-8-4-3-5-9-16/h3-14H,1-2H3,(H,26,27)/b19-13+,25-15?
InChIKeyMRNXWAWEAFLHEN-YCYIVKLFSA-N
MW389.41 g/mol
LogP4.02
Rot. Bonds7

About (E)-3-methoxy-2-[2-[C-methyl-N-(6-phenylpyrimidin-4-yl)oxycarbonimidoyl]phenyl]prop-2-enoic acid

(E)-3-methoxy-2-[2-[C-methyl-N-(6-phenylpyrimidin-4-yl)oxycarbonimidoyl]phenyl]prop-2-enoic acid (PubChem CID 151117860) has the molecular formula C22H19N3O4 and a molecular weight of 389.41 g/mol. Its IUPAC name is (E)-3-methoxy-2-[2-[C-methyl-N-(6-phenylpyrimidin-4-yl)oxycarbonimidoyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-methoxy-2-[2-[C-methyl-N-(6-phenylpyrimidin-4-yl)oxycarbonimidoyl]phenyl]prop-2-enoic acid
PubChem CID151117860
Molecular FormulaC22H19N3O4
Molecular Weight389.41 g/mol
Exact Mass389.14
IUPAC Name(E)-3-methoxy-2-[2-[C-methyl-N-(6-phenylpyrimidin-4-yl)oxycarbonimidoyl]phenyl]prop-2-enoic acid
SMILESCO/C=C(/C(=O)O)c1ccccc1C(C)=NOc1cc(-c2ccccc2)ncn1
InChIInChI=1S/C22H19N3O4/c1-15(17-10-6-7-11-18(17)19(13-28-2)22(26)27)25-29-21-12-20(23-14-24-21)16-8-4-3-5-9-16/h3-14H,1-2H3,(H,26,27)/b19-13+,25-15?
InChIKeyMRNXWAWEAFLHEN-YCYIVKLFSA-N
XLogP4.02
TPSA93.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (E)-3-methoxy-2-[2-[C-methyl-N-(6-phenylpyrimidin-4-yl)oxycarbonimidoyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-methoxy-2-[2-[C-methyl-N-(6-phenylpyrimidin-4-yl)oxycarbonimidoyl]phenyl]prop-2-enoic acid (CID 151117860) is (E)-3-methoxy-2-[2-[C-methyl-N-(6-phenylpyrimidin-4-yl)oxycarbonimidoyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-methoxy-2-[2-[C-methyl-N-(6-phenylpyrimidin-4-yl)oxycarbonimidoyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-methoxy-2-[2-[C-methyl-N-(6-phenylpyrimidin-4-yl)oxycarbonimidoyl]phenyl]prop-2-enoic acid is CO/C=C(/C(=O)O)c1ccccc1C(C)=NOc1cc(-c2ccccc2)ncn1.
What is the InChIKey of (E)-3-methoxy-2-[2-[C-methyl-N-(6-phenylpyrimidin-4-yl)oxycarbonimidoyl]phenyl]prop-2-enoic acid?
The InChIKey is MRNXWAWEAFLHEN-YCYIVKLFSA-N. The full InChI is InChI=1S/C22H19N3O4/c1-15(17-10-6-7-11-18(17)19(13-28-2)22(26)27)25-29-21-12-20(23-14-24-21)16-8-4-3-5-9-16/h3-14H,1-2H3,(H,26,27)/b19-13+,25-15?.
What are the key properties of (E)-3-methoxy-2-[2-[C-methyl-N-(6-phenylpyrimidin-4-yl)oxycarbonimidoyl]phenyl]prop-2-enoic acid?
(E)-3-methoxy-2-[2-[C-methyl-N-(6-phenylpyrimidin-4-yl)oxycarbonimidoyl]phenyl]prop-2-enoic acid has a molecular weight of 389.41 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-methoxy-2-[2-[C-methyl-N-(6-phenylpyrimidin-4-yl)oxycarbonimidoyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 151117860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).