5-(2,4-diaminopyrimidin-5-yl)sulfanyl-N-hydrazinylidene-2-methoxy-4-propan-2-ylbenzenecarboximidamide

C15H20N8OS — CID 145370742

IUPAC5-(2,4-diaminopyrimidin-5-yl)sulfanyl-N-hydrazinylidene-2-methoxy-4-propan-2-ylbenzenecarboximidamide
SMILES[H]/N=C(\N=N\N)c1cc(Sc2cnc(N)nc2N)c(C(C)C)cc1OC
InChIInChI=1S/C15H20N8OS/c1-7(2)8-4-10(24-3)9(13(16)22-23-19)5-11(8)25-12-6-20-15(18)21-14(12)17/h4-7H,1-3H3,(H3,16,19,22)(H4,17,18,20,21)
InChIKeyIRGZYYDLEGWVSE-UHFFFAOYSA-N
MW360.45 g/mol
LogP2.58
Rot. Bonds5

About 5-(2,4-diaminopyrimidin-5-yl)sulfanyl-N-hydrazinylidene-2-methoxy-4-propan-2-ylbenzenecarboximidamide

5-(2,4-diaminopyrimidin-5-yl)sulfanyl-N-hydrazinylidene-2-methoxy-4-propan-2-ylbenzenecarboximidamide (PubChem CID 145370742) has the molecular formula C15H20N8OS and a molecular weight of 360.45 g/mol. Its IUPAC name is 5-(2,4-diaminopyrimidin-5-yl)sulfanyl-N-hydrazinylidene-2-methoxy-4-propan-2-ylbenzenecarboximidamide.

Molecular Properties

Compound Name5-(2,4-diaminopyrimidin-5-yl)sulfanyl-N-hydrazinylidene-2-methoxy-4-propan-2-ylbenzenecarboximidamide
PubChem CID145370742
Molecular FormulaC15H20N8OS
Molecular Weight360.45 g/mol
Exact Mass360.15
IUPAC Name5-(2,4-diaminopyrimidin-5-yl)sulfanyl-N-hydrazinylidene-2-methoxy-4-propan-2-ylbenzenecarboximidamide
SMILES[H]/N=C(\N=N\N)c1cc(Sc2cnc(N)nc2N)c(C(C)C)cc1OC
InChIInChI=1S/C15H20N8OS/c1-7(2)8-4-10(24-3)9(13(16)22-23-19)5-11(8)25-12-6-20-15(18)21-14(12)17/h4-7H,1-3H3,(H3,16,19,22)(H4,17,18,20,21)
InChIKeyIRGZYYDLEGWVSE-UHFFFAOYSA-N
XLogP2.58
TPSA161.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 52.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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 5-(2,4-diaminopyrimidin-5-yl)sulfanyl-N-hydrazinylidene-2-methoxy-4-propan-2-ylbenzenecarboximidamide?
The IUPAC name of 5-(2,4-diaminopyrimidin-5-yl)sulfanyl-N-hydrazinylidene-2-methoxy-4-propan-2-ylbenzenecarboximidamide (CID 145370742) is 5-(2,4-diaminopyrimidin-5-yl)sulfanyl-N-hydrazinylidene-2-methoxy-4-propan-2-ylbenzenecarboximidamide.
What is the SMILES notation for 5-(2,4-diaminopyrimidin-5-yl)sulfanyl-N-hydrazinylidene-2-methoxy-4-propan-2-ylbenzenecarboximidamide?
The canonical SMILES for 5-(2,4-diaminopyrimidin-5-yl)sulfanyl-N-hydrazinylidene-2-methoxy-4-propan-2-ylbenzenecarboximidamide is [H]/N=C(\N=N\N)c1cc(Sc2cnc(N)nc2N)c(C(C)C)cc1OC.
What is the InChIKey of 5-(2,4-diaminopyrimidin-5-yl)sulfanyl-N-hydrazinylidene-2-methoxy-4-propan-2-ylbenzenecarboximidamide?
The InChIKey is IRGZYYDLEGWVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N8OS/c1-7(2)8-4-10(24-3)9(13(16)22-23-19)5-11(8)25-12-6-20-15(18)21-14(12)17/h4-7H,1-3H3,(H3,16,19,22)(H4,17,18,20,21).
What are the key properties of 5-(2,4-diaminopyrimidin-5-yl)sulfanyl-N-hydrazinylidene-2-methoxy-4-propan-2-ylbenzenecarboximidamide?
5-(2,4-diaminopyrimidin-5-yl)sulfanyl-N-hydrazinylidene-2-methoxy-4-propan-2-ylbenzenecarboximidamide has a molecular weight of 360.45 g/mol, XLogP of 2.58, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-diaminopyrimidin-5-yl)sulfanyl-N-hydrazinylidene-2-methoxy-4-propan-2-ylbenzenecarboximidamide is sourced from PubChem (CID 145370742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).