methoxy-[3-[[4-(2-methylphenoxy)-6-(2-methylphenyl)pyrimidin-2-yl]amino]sulfanylphenyl]azanium

C25H25N4O2S+ — CID 163246970

IUPACmethoxy-[3-[[4-(2-methylphenoxy)-6-(2-methylphenyl)pyrimidin-2-yl]amino]sulfanylphenyl]azanium
SMILESCO[NH2+]c1cccc(SNc2nc(Oc3ccccc3C)cc(-c3ccccc3C)n2)c1
InChIInChI=1S/C25H24N4O2S/c1-17-9-4-6-13-21(17)22-16-24(31-23-14-7-5-10-18(23)2)27-25(26-22)29-32-20-12-8-11-19(15-20)28-30-3/h4-16,28H,1-3H3,(H,26,27,29)/p+1
InChIKeyNJBFGPUWAFTXDN-UHFFFAOYSA-O
MW445.57 g/mol
LogP5.43
Rot. Bonds8

About methoxy-[3-[[4-(2-methylphenoxy)-6-(2-methylphenyl)pyrimidin-2-yl]amino]sulfanylphenyl]azanium

methoxy-[3-[[4-(2-methylphenoxy)-6-(2-methylphenyl)pyrimidin-2-yl]amino]sulfanylphenyl]azanium (PubChem CID 163246970) has the molecular formula C25H25N4O2S+ and a molecular weight of 445.57 g/mol. Its IUPAC name is methoxy-[3-[[4-(2-methylphenoxy)-6-(2-methylphenyl)pyrimidin-2-yl]amino]sulfanylphenyl]azanium.

Molecular Properties

Compound Namemethoxy-[3-[[4-(2-methylphenoxy)-6-(2-methylphenyl)pyrimidin-2-yl]amino]sulfanylphenyl]azanium
PubChem CID163246970
Molecular FormulaC25H25N4O2S+
Molecular Weight445.57 g/mol
Exact Mass445.17
IUPAC Namemethoxy-[3-[[4-(2-methylphenoxy)-6-(2-methylphenyl)pyrimidin-2-yl]amino]sulfanylphenyl]azanium
SMILESCO[NH2+]c1cccc(SNc2nc(Oc3ccccc3C)cc(-c3ccccc3C)n2)c1
InChIInChI=1S/C25H24N4O2S/c1-17-9-4-6-13-21(17)22-16-24(31-23-14-7-5-10-18(23)2)27-25(26-22)29-32-20-12-8-11-19(15-20)28-30-3/h4-16,28H,1-3H3,(H,26,27,29)/p+1
InChIKeyNJBFGPUWAFTXDN-UHFFFAOYSA-O
XLogP5.43
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.57
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(2-chloro-6-methylphenoxy)-N-[3-(methoxyamino)phenyl]sulfanyl-6-(2-methylphenyl)pyrimidin-2-amine
CID 167004889
[3-[(4-chloro-6-phenoxypyrimidin-2-yl)amino]sulfanylphenyl]-methoxyazanium
CID 163247468
N-[3-[[4-chloro-6-(2-methylphenoxy)pyrimidin-2-yl]amino]sulfanylphenyl]hydroxylamine
CID 163247535
3-amino-N-[4-(2-methylphenoxy)-6-(2-methylphenyl)pyrimidin-2-yl]benzenesulfonamide
CID 163247404
N-(4-aminophenyl)sulfanyl-4-(2-fluorophenoxy)-6-(2-propan-2-ylphenyl)pyrimidin-2-amine
CID 163246939
[3-[[4-(2,6-dimethylphenyl)-6-methylsulfanylpyrimidin-2-yl]amino]sulfanylphenyl]-hydroxyazanium
CID 163248084
N-(3-aminophenyl)sulfanyl-4-(2-methylphenoxy)-5-propan-2-yl-6-(2-propan-2-ylphenyl)pyrimidin-2-amine
CID 163247024
N-(3-aminophenyl)sulfanyl-4-[3-(dimethylamino)phenoxy]-6-(2-propan-2-ylphenyl)pyrimidin-2-amine
CID 163248170
N-(3-aminophenyl)sulfanyl-4-(2,6-dimethylphenyl)-6-[3-(methylamino)propoxy]pyrimidin-2-amine
CID 163247217
N-(1-methylpyrazol-4-yl)sulfanyl-4-phenoxy-6-(2-propan-2-ylphenyl)pyrimidin-2-amine
CID 163247061
3-amino-N-[4-(2-methylphenyl)-6-phenoxypyrimidin-2-yl]benzenesulfonamide
CID 163247412
4-[3-[2-[(3-aminophenyl)sulfanylamino]-6-(2,6-dimethylphenyl)pyrimidin-4-yl]oxyphenyl]butanoic acid
CID 163246691

Frequently Asked Questions

What is the IUPAC name of methoxy-[3-[[4-(2-methylphenoxy)-6-(2-methylphenyl)pyrimidin-2-yl]amino]sulfanylphenyl]azanium?
The IUPAC name of methoxy-[3-[[4-(2-methylphenoxy)-6-(2-methylphenyl)pyrimidin-2-yl]amino]sulfanylphenyl]azanium (CID 163246970) is methoxy-[3-[[4-(2-methylphenoxy)-6-(2-methylphenyl)pyrimidin-2-yl]amino]sulfanylphenyl]azanium.
What is the SMILES notation for methoxy-[3-[[4-(2-methylphenoxy)-6-(2-methylphenyl)pyrimidin-2-yl]amino]sulfanylphenyl]azanium?
The canonical SMILES for methoxy-[3-[[4-(2-methylphenoxy)-6-(2-methylphenyl)pyrimidin-2-yl]amino]sulfanylphenyl]azanium is CO[NH2+]c1cccc(SNc2nc(Oc3ccccc3C)cc(-c3ccccc3C)n2)c1.
What is the InChIKey of methoxy-[3-[[4-(2-methylphenoxy)-6-(2-methylphenyl)pyrimidin-2-yl]amino]sulfanylphenyl]azanium?
The InChIKey is NJBFGPUWAFTXDN-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H24N4O2S/c1-17-9-4-6-13-21(17)22-16-24(31-23-14-7-5-10-18(23)2)27-25(26-22)29-32-20-12-8-11-19(15-20)28-30-3/h4-16,28H,1-3H3,(H,26,27,29)/p+1.
What are the key properties of methoxy-[3-[[4-(2-methylphenoxy)-6-(2-methylphenyl)pyrimidin-2-yl]amino]sulfanylphenyl]azanium?
methoxy-[3-[[4-(2-methylphenoxy)-6-(2-methylphenyl)pyrimidin-2-yl]amino]sulfanylphenyl]azanium has a molecular weight of 445.57 g/mol, XLogP of 5.43, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methoxy-[3-[[4-(2-methylphenoxy)-6-(2-methylphenyl)pyrimidin-2-yl]amino]sulfanylphenyl]azanium is sourced from PubChem (CID 163246970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).