[3-[[4-(4-amino-N-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfanium

C17H18N5S+ — CID 144959182

IUPAC[3-[[4-(4-amino-N-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfanium
SMILESCN(c1ccc(N)cc1)c1ccnc(Nc2cccc([SH2+])c2)n1
InChIInChI=1S/C17H17N5S/c1-22(14-7-5-12(18)6-8-14)16-9-10-19-17(21-16)20-13-3-2-4-15(23)11-13/h2-11,23H,18H2,1H3,(H,19,20,21)/p+1
InChIKeyHXLSDYBLLCFBHC-UHFFFAOYSA-O
MW324.43 g/mol
LogP2.94
Rot. Bonds4

About [3-[[4-(4-amino-N-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfanium

[3-[[4-(4-amino-N-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfanium (PubChem CID 144959182) has the molecular formula C17H18N5S+ and a molecular weight of 324.43 g/mol. Its IUPAC name is [3-[[4-(4-amino-N-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfanium.

Molecular Properties

Compound Name[3-[[4-(4-amino-N-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfanium
PubChem CID144959182
Molecular FormulaC17H18N5S+
Molecular Weight324.43 g/mol
Exact Mass324.13
IUPAC Name[3-[[4-(4-amino-N-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfanium
SMILESCN(c1ccc(N)cc1)c1ccnc(Nc2cccc([SH2+])c2)n1
InChIInChI=1S/C17H17N5S/c1-22(14-7-5-12(18)6-8-14)16-9-10-19-17(21-16)20-13-3-2-4-15(23)11-13/h2-11,23H,18H2,1H3,(H,19,20,21)/p+1
InChIKeyHXLSDYBLLCFBHC-UHFFFAOYSA-O
XLogP2.94
TPSA67.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

S-[3-[[4-(4-amino-N-methylanilino)pyrimidin-2-yl]amino]phenyl]thiohydroxylamine
CID 123513402
4-N-(4-aminophenyl)-4-N-methyl-2-N-(2-methylphenyl)pyrimidine-2,4-diamine
CID 123582073
2-N-(3,4-dimethylphenyl)-4-N-methyl-4-N-phenylpyrimidine-2,4-diamine
CID 112902020
3-[[4-[methyl-(3-methyl-2H-indazol-6-yl)amino]pyrimidin-2-yl]amino]benzamide
CID 10270685
4-N-methyl-4-N-phenyl-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
CID 112902093
N-[4-[[4-(N-methylanilino)pyrimidin-2-yl]amino]phenyl]acetamide
CID 112902066
[4-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]-2-phenylphenyl] carbamate
CID 118514070
methyl 4-[[4-(N-methylanilino)pyrimidin-2-yl]amino]benzoate
CID 112902069
1-[4-[methyl-[2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-(4-methylphenyl)urea
CID 134296115
4-N-methyl-4-N-phenyl-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112902075
2-methyl-5-[[4-[methyl-(3-methyl-2H-indazol-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 10202534
4-[4-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-2-oxopropyl]-N-methylanilino]-2-[3-(sulfinoamino)anilino]pyrimidine
CID 157495271

Frequently Asked Questions

What is the IUPAC name of [3-[[4-(4-amino-N-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfanium?
The IUPAC name of [3-[[4-(4-amino-N-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfanium (CID 144959182) is [3-[[4-(4-amino-N-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfanium.
What is the SMILES notation for [3-[[4-(4-amino-N-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfanium?
The canonical SMILES for [3-[[4-(4-amino-N-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfanium is CN(c1ccc(N)cc1)c1ccnc(Nc2cccc([SH2+])c2)n1.
What is the InChIKey of [3-[[4-(4-amino-N-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfanium?
The InChIKey is HXLSDYBLLCFBHC-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H17N5S/c1-22(14-7-5-12(18)6-8-14)16-9-10-19-17(21-16)20-13-3-2-4-15(23)11-13/h2-11,23H,18H2,1H3,(H,19,20,21)/p+1.
What are the key properties of [3-[[4-(4-amino-N-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfanium?
[3-[[4-(4-amino-N-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfanium has a molecular weight of 324.43 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-(4-amino-N-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfanium is sourced from PubChem (CID 144959182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).