3-N-[4-(4-amino-3-ethenylphenoxy)pyrimidin-2-yl]benzene-1,3-diamine

C18H17N5O — CID 143429074

IUPAC3-N-[4-(4-amino-3-ethenylphenoxy)pyrimidin-2-yl]benzene-1,3-diamine
SMILESC=Cc1cc(Oc2ccnc(Nc3cccc(N)c3)n2)ccc1N
InChIInChI=1S/C18H17N5O/c1-2-12-10-15(6-7-16(12)20)24-17-8-9-21-18(23-17)22-14-5-3-4-13(19)11-14/h2-11H,1,19-20H2,(H,21,22,23)
InChIKeyLKKOGTUGFUQIHN-UHFFFAOYSA-N
MW319.37 g/mol
LogP3.82
Rot. Bonds5

About 3-N-[4-(4-amino-3-ethenylphenoxy)pyrimidin-2-yl]benzene-1,3-diamine

3-N-[4-(4-amino-3-ethenylphenoxy)pyrimidin-2-yl]benzene-1,3-diamine (PubChem CID 143429074) has the molecular formula C18H17N5O and a molecular weight of 319.37 g/mol. Its IUPAC name is 3-N-[4-(4-amino-3-ethenylphenoxy)pyrimidin-2-yl]benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[4-(4-amino-3-ethenylphenoxy)pyrimidin-2-yl]benzene-1,3-diamine
PubChem CID143429074
Molecular FormulaC18H17N5O
Molecular Weight319.37 g/mol
Exact Mass319.14
IUPAC Name3-N-[4-(4-amino-3-ethenylphenoxy)pyrimidin-2-yl]benzene-1,3-diamine
SMILESC=Cc1cc(Oc2ccnc(Nc3cccc(N)c3)n2)ccc1N
InChIInChI=1S/C18H17N5O/c1-2-12-10-15(6-7-16(12)20)24-17-8-9-21-18(23-17)22-14-5-3-4-13(19)11-14/h2-11H,1,19-20H2,(H,21,22,23)
InChIKeyLKKOGTUGFUQIHN-UHFFFAOYSA-N
XLogP3.82
TPSA99.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-N-[4-(4-amino-3-ethenylphenoxy)pyrimidin-2-yl]benzene-1,3-diamine?
The IUPAC name of 3-N-[4-(4-amino-3-ethenylphenoxy)pyrimidin-2-yl]benzene-1,3-diamine (CID 143429074) is 3-N-[4-(4-amino-3-ethenylphenoxy)pyrimidin-2-yl]benzene-1,3-diamine.
What is the SMILES notation for 3-N-[4-(4-amino-3-ethenylphenoxy)pyrimidin-2-yl]benzene-1,3-diamine?
The canonical SMILES for 3-N-[4-(4-amino-3-ethenylphenoxy)pyrimidin-2-yl]benzene-1,3-diamine is C=Cc1cc(Oc2ccnc(Nc3cccc(N)c3)n2)ccc1N.
What is the InChIKey of 3-N-[4-(4-amino-3-ethenylphenoxy)pyrimidin-2-yl]benzene-1,3-diamine?
The InChIKey is LKKOGTUGFUQIHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O/c1-2-12-10-15(6-7-16(12)20)24-17-8-9-21-18(23-17)22-14-5-3-4-13(19)11-14/h2-11H,1,19-20H2,(H,21,22,23).
What are the key properties of 3-N-[4-(4-amino-3-ethenylphenoxy)pyrimidin-2-yl]benzene-1,3-diamine?
3-N-[4-(4-amino-3-ethenylphenoxy)pyrimidin-2-yl]benzene-1,3-diamine has a molecular weight of 319.37 g/mol, XLogP of 3.82, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[4-(4-amino-3-ethenylphenoxy)pyrimidin-2-yl]benzene-1,3-diamine is sourced from PubChem (CID 143429074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).