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

C21H16N4O4 — CID 177433977

IUPACmethyl (Z)-3-amino-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]prop-2-enoate
SMILESCOC(=O)/C(=C\N)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1
InChIInChI=1S/C21H16N4O4/c1-27-21(26)16(12-23)15-7-3-5-9-18(15)29-20-10-19(24-13-25-20)28-17-8-4-2-6-14(17)11-22/h2-10,12-13H,23H2,1H3/b16-12-
InChIKeyQEOZTBLSRYEJOK-VBKFSLOCSA-N
MW388.38 g/mol
LogP3.41
Rot. Bonds6

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

methyl (Z)-3-amino-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]prop-2-enoate (PubChem CID 177433977) has the molecular formula C21H16N4O4 and a molecular weight of 388.38 g/mol. Its IUPAC name is methyl (Z)-3-amino-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-amino-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]prop-2-enoate
PubChem CID177433977
Molecular FormulaC21H16N4O4
Molecular Weight388.38 g/mol
Exact Mass388.12
IUPAC Namemethyl (Z)-3-amino-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]prop-2-enoate
SMILESCOC(=O)/C(=C\N)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1
InChIInChI=1S/C21H16N4O4/c1-27-21(26)16(12-23)15-7-3-5-9-18(15)29-20-10-19(24-13-25-20)28-17-8-4-2-6-14(17)11-22/h2-10,12-13H,23H2,1H3/b16-12-
InChIKeyQEOZTBLSRYEJOK-VBKFSLOCSA-N
XLogP3.41
TPSA120.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-amino-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]prop-2-enoate?
The IUPAC name of methyl (Z)-3-amino-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]prop-2-enoate (CID 177433977) is methyl (Z)-3-amino-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]prop-2-enoate.
What is the SMILES notation for methyl (Z)-3-amino-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]prop-2-enoate?
The canonical SMILES for methyl (Z)-3-amino-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]prop-2-enoate is COC(=O)/C(=C\N)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1.
What is the InChIKey of methyl (Z)-3-amino-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]prop-2-enoate?
The InChIKey is QEOZTBLSRYEJOK-VBKFSLOCSA-N. The full InChI is InChI=1S/C21H16N4O4/c1-27-21(26)16(12-23)15-7-3-5-9-18(15)29-20-10-19(24-13-25-20)28-17-8-4-2-6-14(17)11-22/h2-10,12-13H,23H2,1H3/b16-12-.
What are the key properties of methyl (Z)-3-amino-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]prop-2-enoate?
methyl (Z)-3-amino-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]prop-2-enoate has a molecular weight of 388.38 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-amino-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]prop-2-enoate is sourced from PubChem (CID 177433977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).