(3-phenoxyphenyl)methyl 2-cyano-3-[(4,6-dimethylpyrimidin-2-yl)amino]prop-2-enoate

C23H20N4O3 — CID 4610030

IUPAC(3-phenoxyphenyl)methyl 2-cyano-3-[(4,6-dimethylpyrimidin-2-yl)amino]prop-2-enoate
SMILESCc1cc(C)nc(NC=C(C#N)C(=O)OCc2cccc(Oc3ccccc3)c2)n1
InChIInChI=1S/C23H20N4O3/c1-16-11-17(2)27-23(26-16)25-14-19(13-24)22(28)29-15-18-7-6-10-21(12-18)30-20-8-4-3-5-9-20/h3-12,14H,15H2,1-2H3,(H,25,26,27)
InChIKeyPYLJXOPFBFAIBG-UHFFFAOYSA-N
MW400.44 g/mol
LogP4.45
Rot. Bonds7

About (3-phenoxyphenyl)methyl 2-cyano-3-[(4,6-dimethylpyrimidin-2-yl)amino]prop-2-enoate

(3-phenoxyphenyl)methyl 2-cyano-3-[(4,6-dimethylpyrimidin-2-yl)amino]prop-2-enoate (PubChem CID 4610030) has the molecular formula C23H20N4O3 and a molecular weight of 400.44 g/mol. Its IUPAC name is (3-phenoxyphenyl)methyl 2-cyano-3-[(4,6-dimethylpyrimidin-2-yl)amino]prop-2-enoate.

Molecular Properties

Compound Name(3-phenoxyphenyl)methyl 2-cyano-3-[(4,6-dimethylpyrimidin-2-yl)amino]prop-2-enoate
PubChem CID4610030
Molecular FormulaC23H20N4O3
Molecular Weight400.44 g/mol
Exact Mass400.15
IUPAC Name(3-phenoxyphenyl)methyl 2-cyano-3-[(4,6-dimethylpyrimidin-2-yl)amino]prop-2-enoate
SMILESCc1cc(C)nc(NC=C(C#N)C(=O)OCc2cccc(Oc3ccccc3)c2)n1
InChIInChI=1S/C23H20N4O3/c1-16-11-17(2)27-23(26-16)25-14-19(13-24)22(28)29-15-18-7-6-10-21(12-18)30-20-8-4-3-5-9-20/h3-12,14H,15H2,1-2H3,(H,25,26,27)
InChIKeyPYLJXOPFBFAIBG-UHFFFAOYSA-N
XLogP4.45
TPSA97.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-cyano-3-[(4,6-dimethylpyrimidin-2-yl)amino]prop-2-enoate
CID 4155297
(3-phenoxyphenyl)methyl (E)-2-methylbut-2-enoate
CID 91740752
ethyl (E)-2-cyano-3-(4-phenoxyanilino)prop-2-enoate
CID 17154952
(3-phenoxyphenyl)methyl N-methylcarbamate
CID 23548707
ethyl (E)-2-cyano-3-[(6-methyl-2-pyridinyl)amino]prop-2-enoate
CID 8811343
methyl (E)-2-cyano-3-(3-phenylmethoxyanilino)prop-2-enoate
CID 17138360
(3-naphthalen-2-yloxyphenyl)methyl 2-methylprop-2-enoate
CID 142524657
[3-[3-(2-methylprop-2-enoyloxymethyl)phenoxy]phenyl]methyl 2-methylprop-2-enoate
CID 177260916
(Z)-2-cyano-3-[(6-methyl-2-pyridinyl)amino]-N-(4-phenoxyphenyl)prop-2-enamide
CID 108849707
ethyl 2-cyano-3-(3-ethoxyanilino)prop-2-enoate
CID 47301621
(3-phenoxyphenyl)methyl 3-(1-cyano-2-phenylethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 54012056
methyl 3-[[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]naphthalene-2-carboxylate
CID 75363765

Frequently Asked Questions

What is the IUPAC name of (3-phenoxyphenyl)methyl 2-cyano-3-[(4,6-dimethylpyrimidin-2-yl)amino]prop-2-enoate?
The IUPAC name of (3-phenoxyphenyl)methyl 2-cyano-3-[(4,6-dimethylpyrimidin-2-yl)amino]prop-2-enoate (CID 4610030) is (3-phenoxyphenyl)methyl 2-cyano-3-[(4,6-dimethylpyrimidin-2-yl)amino]prop-2-enoate.
What is the SMILES notation for (3-phenoxyphenyl)methyl 2-cyano-3-[(4,6-dimethylpyrimidin-2-yl)amino]prop-2-enoate?
The canonical SMILES for (3-phenoxyphenyl)methyl 2-cyano-3-[(4,6-dimethylpyrimidin-2-yl)amino]prop-2-enoate is Cc1cc(C)nc(NC=C(C#N)C(=O)OCc2cccc(Oc3ccccc3)c2)n1.
What is the InChIKey of (3-phenoxyphenyl)methyl 2-cyano-3-[(4,6-dimethylpyrimidin-2-yl)amino]prop-2-enoate?
The InChIKey is PYLJXOPFBFAIBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3/c1-16-11-17(2)27-23(26-16)25-14-19(13-24)22(28)29-15-18-7-6-10-21(12-18)30-20-8-4-3-5-9-20/h3-12,14H,15H2,1-2H3,(H,25,26,27).
What are the key properties of (3-phenoxyphenyl)methyl 2-cyano-3-[(4,6-dimethylpyrimidin-2-yl)amino]prop-2-enoate?
(3-phenoxyphenyl)methyl 2-cyano-3-[(4,6-dimethylpyrimidin-2-yl)amino]prop-2-enoate has a molecular weight of 400.44 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-phenoxyphenyl)methyl 2-cyano-3-[(4,6-dimethylpyrimidin-2-yl)amino]prop-2-enoate is sourced from PubChem (CID 4610030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).