methyl (Z)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-(dimethylamino)prop-2-enoate

C23H20N4O4 — CID 139512704

IUPACmethyl (Z)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-(dimethylamino)prop-2-enoate
SMILESCOC(=O)/C(=C\N(C)C)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1
InChIInChI=1S/C23H20N4O4/c1-27(2)14-18(23(28)29-3)17-9-5-7-11-20(17)31-22-12-21(25-15-26-22)30-19-10-6-4-8-16(19)13-24/h4-12,14-15H,1-3H3/b18-14-
InChIKeyJYVAONDWANJWRC-JXAWBTAJSA-N
MW416.44 g/mol
LogP4.01
Rot. Bonds7

About methyl (Z)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-(dimethylamino)prop-2-enoate

methyl (Z)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-(dimethylamino)prop-2-enoate (PubChem CID 139512704) has the molecular formula C23H20N4O4 and a molecular weight of 416.44 g/mol. Its IUPAC name is methyl (Z)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-(dimethylamino)prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-(dimethylamino)prop-2-enoate
PubChem CID139512704
Molecular FormulaC23H20N4O4
Molecular Weight416.44 g/mol
Exact Mass416.15
IUPAC Namemethyl (Z)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-(dimethylamino)prop-2-enoate
SMILESCOC(=O)/C(=C\N(C)C)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1
InChIInChI=1S/C23H20N4O4/c1-27(2)14-18(23(28)29-3)17-9-5-7-11-20(17)31-22-12-21(25-15-26-22)30-19-10-6-4-8-16(19)13-24/h4-12,14-15H,1-3H3/b18-14-
InChIKeyJYVAONDWANJWRC-JXAWBTAJSA-N
XLogP4.01
TPSA97.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (Z)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-(dimethylamino)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate
CID 68917139
methyl (Z)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate
CID 6537969
methyl (Z)-3-amino-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]prop-2-enoate
CID 177433977
methyl (E)-2-[2-[6-(2-cyano-3,4,5,6-tetradeuteriophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate
CID 71313610
2-[6-[2-(3-methoxy-1-oxobut-1-en-2-yl)phenoxy]pyrimidin-4-yl]oxybenzonitrile
CID 91278250
methyl (Z)-2-[2-[6-[4-[2-(2-cyanophenoxy)ethyl]piperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate
CID 178189151
methyl 2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]acetate
CID 11187557
(2R)-2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenoxy]propanoic acid;methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate
CID 71698921
methyl (E)-3-methoxy-2-[2-[6-(2-sulfanylphenoxy)pyrimidin-4-yl]oxyphenyl]prop-2-enoate
CID 160938995
methyl 2-[2-[6-(2-formamidophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate
CID 91090038
[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl] 3-methoxyprop-2-enoate
CID 67279116
2-[6-[2-[(E)-1-methoxy-3-methylperoxyprop-1-en-2-yl]phenoxy]pyrimidin-4-yl]oxybenzonitrile
CID 59970168

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-(dimethylamino)prop-2-enoate?
The IUPAC name of methyl (Z)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-(dimethylamino)prop-2-enoate (CID 139512704) is methyl (Z)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-(dimethylamino)prop-2-enoate.
What is the SMILES notation for methyl (Z)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-(dimethylamino)prop-2-enoate?
The canonical SMILES for methyl (Z)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-(dimethylamino)prop-2-enoate is COC(=O)/C(=C\N(C)C)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1.
What is the InChIKey of methyl (Z)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-(dimethylamino)prop-2-enoate?
The InChIKey is JYVAONDWANJWRC-JXAWBTAJSA-N. The full InChI is InChI=1S/C23H20N4O4/c1-27(2)14-18(23(28)29-3)17-9-5-7-11-20(17)31-22-12-21(25-15-26-22)30-19-10-6-4-8-16(19)13-24/h4-12,14-15H,1-3H3/b18-14-.
What are the key properties of methyl (Z)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-(dimethylamino)prop-2-enoate?
methyl (Z)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-(dimethylamino)prop-2-enoate has a molecular weight of 416.44 g/mol, XLogP of 4.01, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-(dimethylamino)prop-2-enoate is sourced from PubChem (CID 139512704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).