methyl 3-[[4-[4-amino-6-[3-(prop-2-enoylamino)phenoxy]pyrimidin-5-yl]pyrazol-1-yl]methyl]benzoate

C25H22N6O4 — CID 86721845

IUPACmethyl 3-[[4-[4-amino-6-[3-(prop-2-enoylamino)phenoxy]pyrimidin-5-yl]pyrazol-1-yl]methyl]benzoate
SMILESC=CC(=O)Nc1cccc(Oc2ncnc(N)c2-c2cnn(Cc3cccc(C(=O)OC)c3)c2)c1
InChIInChI=1S/C25H22N6O4/c1-3-21(32)30-19-8-5-9-20(11-19)35-24-22(23(26)27-15-28-24)18-12-29-31(14-18)13-16-6-4-7-17(10-16)25(33)34-2/h3-12,14-15H,1,13H2,2H3,(H,30,32)(H2,26,27,28)
InChIKeyMHUZGHFCECNFOF-UHFFFAOYSA-N
MW470.49 g/mol
LogP3.67
Rot. Bonds8

About methyl 3-[[4-[4-amino-6-[3-(prop-2-enoylamino)phenoxy]pyrimidin-5-yl]pyrazol-1-yl]methyl]benzoate

methyl 3-[[4-[4-amino-6-[3-(prop-2-enoylamino)phenoxy]pyrimidin-5-yl]pyrazol-1-yl]methyl]benzoate (PubChem CID 86721845) has the molecular formula C25H22N6O4 and a molecular weight of 470.49 g/mol. Its IUPAC name is methyl 3-[[4-[4-amino-6-[3-(prop-2-enoylamino)phenoxy]pyrimidin-5-yl]pyrazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-[4-amino-6-[3-(prop-2-enoylamino)phenoxy]pyrimidin-5-yl]pyrazol-1-yl]methyl]benzoate
PubChem CID86721845
Molecular FormulaC25H22N6O4
Molecular Weight470.49 g/mol
Exact Mass470.17
IUPAC Namemethyl 3-[[4-[4-amino-6-[3-(prop-2-enoylamino)phenoxy]pyrimidin-5-yl]pyrazol-1-yl]methyl]benzoate
SMILESC=CC(=O)Nc1cccc(Oc2ncnc(N)c2-c2cnn(Cc3cccc(C(=O)OC)c3)c2)c1
InChIInChI=1S/C25H22N6O4/c1-3-21(32)30-19-8-5-9-20(11-19)35-24-22(23(26)27-15-28-24)18-12-29-31(14-18)13-16-6-4-7-17(10-16)25(33)34-2/h3-12,14-15H,1,13H2,2H3,(H,30,32)(H2,26,27,28)
InChIKeyMHUZGHFCECNFOF-UHFFFAOYSA-N
XLogP3.67
TPSA134.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.49
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 3-[[4-[4-amino-6-[3-(prop-2-enoylamino)phenoxy]pyrimidin-5-yl]pyrazol-1-yl]methyl]benzoate?
The IUPAC name of methyl 3-[[4-[4-amino-6-[3-(prop-2-enoylamino)phenoxy]pyrimidin-5-yl]pyrazol-1-yl]methyl]benzoate (CID 86721845) is methyl 3-[[4-[4-amino-6-[3-(prop-2-enoylamino)phenoxy]pyrimidin-5-yl]pyrazol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-[[4-[4-amino-6-[3-(prop-2-enoylamino)phenoxy]pyrimidin-5-yl]pyrazol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 3-[[4-[4-amino-6-[3-(prop-2-enoylamino)phenoxy]pyrimidin-5-yl]pyrazol-1-yl]methyl]benzoate is C=CC(=O)Nc1cccc(Oc2ncnc(N)c2-c2cnn(Cc3cccc(C(=O)OC)c3)c2)c1.
What is the InChIKey of methyl 3-[[4-[4-amino-6-[3-(prop-2-enoylamino)phenoxy]pyrimidin-5-yl]pyrazol-1-yl]methyl]benzoate?
The InChIKey is MHUZGHFCECNFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O4/c1-3-21(32)30-19-8-5-9-20(11-19)35-24-22(23(26)27-15-28-24)18-12-29-31(14-18)13-16-6-4-7-17(10-16)25(33)34-2/h3-12,14-15H,1,13H2,2H3,(H,30,32)(H2,26,27,28).
What are the key properties of methyl 3-[[4-[4-amino-6-[3-(prop-2-enoylamino)phenoxy]pyrimidin-5-yl]pyrazol-1-yl]methyl]benzoate?
methyl 3-[[4-[4-amino-6-[3-(prop-2-enoylamino)phenoxy]pyrimidin-5-yl]pyrazol-1-yl]methyl]benzoate has a molecular weight of 470.49 g/mol, XLogP of 3.67, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[4-amino-6-[3-(prop-2-enoylamino)phenoxy]pyrimidin-5-yl]pyrazol-1-yl]methyl]benzoate is sourced from PubChem (CID 86721845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).