4-[2-amino-5-(3-hydroxyphenyl)-6-methylpyrimidin-4-yl]-N-cyano-N'-methylpiperazine-1-carboximidamide

C18H22N8O — CID 88883433

IUPAC4-[2-amino-5-(3-hydroxyphenyl)-6-methylpyrimidin-4-yl]-N-cyano-N'-methylpiperazine-1-carboximidamide
SMILESC/N=C(\NC#N)N1CCN(c2nc(N)nc(C)c2-c2cccc(O)c2)CC1
InChIInChI=1S/C18H22N8O/c1-12-15(13-4-3-5-14(27)10-13)16(24-17(20)23-12)25-6-8-26(9-7-25)18(21-2)22-11-19/h3-5,10,27H,6-9H2,1-2H3,(H,21,22)(H2,20,23,24)
InChIKeyONNYRZMJKKXGLL-UHFFFAOYSA-N
MW366.43 g/mol
LogP0.92
Rot. Bonds2

About 4-[2-amino-5-(3-hydroxyphenyl)-6-methylpyrimidin-4-yl]-N-cyano-N'-methylpiperazine-1-carboximidamide

4-[2-amino-5-(3-hydroxyphenyl)-6-methylpyrimidin-4-yl]-N-cyano-N'-methylpiperazine-1-carboximidamide (PubChem CID 88883433) has the molecular formula C18H22N8O and a molecular weight of 366.43 g/mol. Its IUPAC name is 4-[2-amino-5-(3-hydroxyphenyl)-6-methylpyrimidin-4-yl]-N-cyano-N'-methylpiperazine-1-carboximidamide.

Molecular Properties

Compound Name4-[2-amino-5-(3-hydroxyphenyl)-6-methylpyrimidin-4-yl]-N-cyano-N'-methylpiperazine-1-carboximidamide
PubChem CID88883433
Molecular FormulaC18H22N8O
Molecular Weight366.43 g/mol
Exact Mass366.19
IUPAC Name4-[2-amino-5-(3-hydroxyphenyl)-6-methylpyrimidin-4-yl]-N-cyano-N'-methylpiperazine-1-carboximidamide
SMILESC/N=C(\NC#N)N1CCN(c2nc(N)nc(C)c2-c2cccc(O)c2)CC1
InChIInChI=1S/C18H22N8O/c1-12-15(13-4-3-5-14(27)10-13)16(24-17(20)23-12)25-6-8-26(9-7-25)18(21-2)22-11-19/h3-5,10,27H,6-9H2,1-2H3,(H,21,22)(H2,20,23,24)
InChIKeyONNYRZMJKKXGLL-UHFFFAOYSA-N
XLogP0.92
TPSA126.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-5-(3-hydroxyphenyl)-6-methylpyrimidin-4-yl]-N-cyano-N'-methylpiperazine-1-carboximidamide?
The IUPAC name of 4-[2-amino-5-(3-hydroxyphenyl)-6-methylpyrimidin-4-yl]-N-cyano-N'-methylpiperazine-1-carboximidamide (CID 88883433) is 4-[2-amino-5-(3-hydroxyphenyl)-6-methylpyrimidin-4-yl]-N-cyano-N'-methylpiperazine-1-carboximidamide.
What is the SMILES notation for 4-[2-amino-5-(3-hydroxyphenyl)-6-methylpyrimidin-4-yl]-N-cyano-N'-methylpiperazine-1-carboximidamide?
The canonical SMILES for 4-[2-amino-5-(3-hydroxyphenyl)-6-methylpyrimidin-4-yl]-N-cyano-N'-methylpiperazine-1-carboximidamide is C/N=C(\NC#N)N1CCN(c2nc(N)nc(C)c2-c2cccc(O)c2)CC1.
What is the InChIKey of 4-[2-amino-5-(3-hydroxyphenyl)-6-methylpyrimidin-4-yl]-N-cyano-N'-methylpiperazine-1-carboximidamide?
The InChIKey is ONNYRZMJKKXGLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N8O/c1-12-15(13-4-3-5-14(27)10-13)16(24-17(20)23-12)25-6-8-26(9-7-25)18(21-2)22-11-19/h3-5,10,27H,6-9H2,1-2H3,(H,21,22)(H2,20,23,24).
What are the key properties of 4-[2-amino-5-(3-hydroxyphenyl)-6-methylpyrimidin-4-yl]-N-cyano-N'-methylpiperazine-1-carboximidamide?
4-[2-amino-5-(3-hydroxyphenyl)-6-methylpyrimidin-4-yl]-N-cyano-N'-methylpiperazine-1-carboximidamide has a molecular weight of 366.43 g/mol, XLogP of 0.92, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-5-(3-hydroxyphenyl)-6-methylpyrimidin-4-yl]-N-cyano-N'-methylpiperazine-1-carboximidamide is sourced from PubChem (CID 88883433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).