N'-[2-[methyl-(2-methylsulfanylpyrimidin-4-yl)amino]-6-phenylpyrimidin-4-yl]methanimidamide

C17H17N7S — CID 143163963

IUPACN'-[2-[methyl-(2-methylsulfanylpyrimidin-4-yl)amino]-6-phenylpyrimidin-4-yl]methanimidamide
SMILESCSc1nccc(N(C)c2nc(/N=C/N)cc(-c3ccccc3)n2)n1
InChIInChI=1S/C17H17N7S/c1-24(15-8-9-19-17(23-15)25-2)16-21-13(10-14(22-16)20-11-18)12-6-4-3-5-7-12/h3-11H,1-2H3,(H2,18,20,21,22)
InChIKeyUQIVEPOQHKDOQW-UHFFFAOYSA-N
MW351.44 g/mol
LogP3.04
Rot. Bonds5

About N'-[2-[methyl-(2-methylsulfanylpyrimidin-4-yl)amino]-6-phenylpyrimidin-4-yl]methanimidamide

N'-[2-[methyl-(2-methylsulfanylpyrimidin-4-yl)amino]-6-phenylpyrimidin-4-yl]methanimidamide (PubChem CID 143163963) has the molecular formula C17H17N7S and a molecular weight of 351.44 g/mol. Its IUPAC name is N'-[2-[methyl-(2-methylsulfanylpyrimidin-4-yl)amino]-6-phenylpyrimidin-4-yl]methanimidamide.

Molecular Properties

Compound NameN'-[2-[methyl-(2-methylsulfanylpyrimidin-4-yl)amino]-6-phenylpyrimidin-4-yl]methanimidamide
PubChem CID143163963
Molecular FormulaC17H17N7S
Molecular Weight351.44 g/mol
Exact Mass351.13
IUPAC NameN'-[2-[methyl-(2-methylsulfanylpyrimidin-4-yl)amino]-6-phenylpyrimidin-4-yl]methanimidamide
SMILESCSc1nccc(N(C)c2nc(/N=C/N)cc(-c3ccccc3)n2)n1
InChIInChI=1S/C17H17N7S/c1-24(15-8-9-19-17(23-15)25-2)16-21-13(10-14(22-16)20-11-18)12-6-4-3-5-7-12/h3-11H,1-2H3,(H2,18,20,21,22)
InChIKeyUQIVEPOQHKDOQW-UHFFFAOYSA-N
XLogP3.04
TPSA93.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.44
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 N'-[2-[methyl-(2-methylsulfanylpyrimidin-4-yl)amino]-6-phenylpyrimidin-4-yl]methanimidamide?
The IUPAC name of N'-[2-[methyl-(2-methylsulfanylpyrimidin-4-yl)amino]-6-phenylpyrimidin-4-yl]methanimidamide (CID 143163963) is N'-[2-[methyl-(2-methylsulfanylpyrimidin-4-yl)amino]-6-phenylpyrimidin-4-yl]methanimidamide.
What is the SMILES notation for N'-[2-[methyl-(2-methylsulfanylpyrimidin-4-yl)amino]-6-phenylpyrimidin-4-yl]methanimidamide?
The canonical SMILES for N'-[2-[methyl-(2-methylsulfanylpyrimidin-4-yl)amino]-6-phenylpyrimidin-4-yl]methanimidamide is CSc1nccc(N(C)c2nc(/N=C/N)cc(-c3ccccc3)n2)n1.
What is the InChIKey of N'-[2-[methyl-(2-methylsulfanylpyrimidin-4-yl)amino]-6-phenylpyrimidin-4-yl]methanimidamide?
The InChIKey is UQIVEPOQHKDOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N7S/c1-24(15-8-9-19-17(23-15)25-2)16-21-13(10-14(22-16)20-11-18)12-6-4-3-5-7-12/h3-11H,1-2H3,(H2,18,20,21,22).
What are the key properties of N'-[2-[methyl-(2-methylsulfanylpyrimidin-4-yl)amino]-6-phenylpyrimidin-4-yl]methanimidamide?
N'-[2-[methyl-(2-methylsulfanylpyrimidin-4-yl)amino]-6-phenylpyrimidin-4-yl]methanimidamide has a molecular weight of 351.44 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[methyl-(2-methylsulfanylpyrimidin-4-yl)amino]-6-phenylpyrimidin-4-yl]methanimidamide is sourced from PubChem (CID 143163963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).