(Z)-3-amino-N'-[2-(4-aminophenyl)sulfanyl-6-phenylpyrimidin-4-yl]but-2-enimidamide

C20H20N6S — CID 142155046

IUPAC(Z)-3-amino-N'-[2-(4-aminophenyl)sulfanyl-6-phenylpyrimidin-4-yl]but-2-enimidamide
SMILESC/C(N)=C/C(N)=N/c1cc(-c2ccccc2)nc(Sc2ccc(N)cc2)n1
InChIInChI=1S/C20H20N6S/c1-13(21)11-18(23)25-19-12-17(14-5-3-2-4-6-14)24-20(26-19)27-16-9-7-15(22)8-10-16/h2-12H,21-22H2,1H3,(H2,23,24,25,26)/b13-11-
InChIKeyWCPZABZLOFBQFR-QBFSEMIESA-N
MW376.49 g/mol
LogP3.73
Rot. Bonds5

About (Z)-3-amino-N'-[2-(4-aminophenyl)sulfanyl-6-phenylpyrimidin-4-yl]but-2-enimidamide

(Z)-3-amino-N'-[2-(4-aminophenyl)sulfanyl-6-phenylpyrimidin-4-yl]but-2-enimidamide (PubChem CID 142155046) has the molecular formula C20H20N6S and a molecular weight of 376.49 g/mol. Its IUPAC name is (Z)-3-amino-N'-[2-(4-aminophenyl)sulfanyl-6-phenylpyrimidin-4-yl]but-2-enimidamide.

Molecular Properties

Compound Name(Z)-3-amino-N'-[2-(4-aminophenyl)sulfanyl-6-phenylpyrimidin-4-yl]but-2-enimidamide
PubChem CID142155046
Molecular FormulaC20H20N6S
Molecular Weight376.49 g/mol
Exact Mass376.15
IUPAC Name(Z)-3-amino-N'-[2-(4-aminophenyl)sulfanyl-6-phenylpyrimidin-4-yl]but-2-enimidamide
SMILESC/C(N)=C/C(N)=N/c1cc(-c2ccccc2)nc(Sc2ccc(N)cc2)n1
InChIInChI=1S/C20H20N6S/c1-13(21)11-18(23)25-19-12-17(14-5-3-2-4-6-14)24-20(26-19)27-16-9-7-15(22)8-10-16/h2-12H,21-22H2,1H3,(H2,23,24,25,26)/b13-11-
InChIKeyWCPZABZLOFBQFR-QBFSEMIESA-N
XLogP3.73
TPSA116.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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 (Z)-3-amino-N'-[2-(4-aminophenyl)sulfanyl-6-phenylpyrimidin-4-yl]but-2-enimidamide?
The IUPAC name of (Z)-3-amino-N'-[2-(4-aminophenyl)sulfanyl-6-phenylpyrimidin-4-yl]but-2-enimidamide (CID 142155046) is (Z)-3-amino-N'-[2-(4-aminophenyl)sulfanyl-6-phenylpyrimidin-4-yl]but-2-enimidamide.
What is the SMILES notation for (Z)-3-amino-N'-[2-(4-aminophenyl)sulfanyl-6-phenylpyrimidin-4-yl]but-2-enimidamide?
The canonical SMILES for (Z)-3-amino-N'-[2-(4-aminophenyl)sulfanyl-6-phenylpyrimidin-4-yl]but-2-enimidamide is C/C(N)=C/C(N)=N/c1cc(-c2ccccc2)nc(Sc2ccc(N)cc2)n1.
What is the InChIKey of (Z)-3-amino-N'-[2-(4-aminophenyl)sulfanyl-6-phenylpyrimidin-4-yl]but-2-enimidamide?
The InChIKey is WCPZABZLOFBQFR-QBFSEMIESA-N. The full InChI is InChI=1S/C20H20N6S/c1-13(21)11-18(23)25-19-12-17(14-5-3-2-4-6-14)24-20(26-19)27-16-9-7-15(22)8-10-16/h2-12H,21-22H2,1H3,(H2,23,24,25,26)/b13-11-.
What are the key properties of (Z)-3-amino-N'-[2-(4-aminophenyl)sulfanyl-6-phenylpyrimidin-4-yl]but-2-enimidamide?
(Z)-3-amino-N'-[2-(4-aminophenyl)sulfanyl-6-phenylpyrimidin-4-yl]but-2-enimidamide has a molecular weight of 376.49 g/mol, XLogP of 3.73, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-N'-[2-(4-aminophenyl)sulfanyl-6-phenylpyrimidin-4-yl]but-2-enimidamide is sourced from PubChem (CID 142155046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).