4-N-(4-aminophenyl)-2-N-[3-(dimethylaminosulfanyl)phenyl]-4-N-methylpyrimidin-1-ium-2,4-diamine

C19H23N6S+ — CID 144959180

IUPAC4-N-(4-aminophenyl)-2-N-[3-(dimethylaminosulfanyl)phenyl]-4-N-methylpyrimidin-1-ium-2,4-diamine
SMILESCN(C)Sc1cccc(Nc2nc(N(C)c3ccc(N)cc3)cc[nH+]2)c1
InChIInChI=1S/C19H22N6S/c1-24(2)26-17-6-4-5-15(13-17)22-19-21-12-11-18(23-19)25(3)16-9-7-14(20)8-10-16/h4-13H,20H2,1-3H3,(H,21,22,23)/p+1
InChIKeyQPMLBNUURPHPDU-UHFFFAOYSA-O
MW367.50 g/mol
LogP3.56
Rot. Bonds6

About 4-N-(4-aminophenyl)-2-N-[3-(dimethylaminosulfanyl)phenyl]-4-N-methylpyrimidin-1-ium-2,4-diamine

4-N-(4-aminophenyl)-2-N-[3-(dimethylaminosulfanyl)phenyl]-4-N-methylpyrimidin-1-ium-2,4-diamine (PubChem CID 144959180) has the molecular formula C19H23N6S+ and a molecular weight of 367.50 g/mol. Its IUPAC name is 4-N-(4-aminophenyl)-2-N-[3-(dimethylaminosulfanyl)phenyl]-4-N-methylpyrimidin-1-ium-2,4-diamine.

Molecular Properties

Compound Name4-N-(4-aminophenyl)-2-N-[3-(dimethylaminosulfanyl)phenyl]-4-N-methylpyrimidin-1-ium-2,4-diamine
PubChem CID144959180
Molecular FormulaC19H23N6S+
Molecular Weight367.50 g/mol
Exact Mass367.17
IUPAC Name4-N-(4-aminophenyl)-2-N-[3-(dimethylaminosulfanyl)phenyl]-4-N-methylpyrimidin-1-ium-2,4-diamine
SMILESCN(C)Sc1cccc(Nc2nc(N(C)c3ccc(N)cc3)cc[nH+]2)c1
InChIInChI=1S/C19H22N6S/c1-24(2)26-17-6-4-5-15(13-17)22-19-21-12-11-18(23-19)25(3)16-9-7-14(20)8-10-16/h4-13H,20H2,1-3H3,(H,21,22,23)/p+1
InChIKeyQPMLBNUURPHPDU-UHFFFAOYSA-O
XLogP3.56
TPSA71.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

S-[3-[[4-(4-amino-N-methylanilino)pyrimidin-2-yl]amino]phenyl]thiohydroxylamine
CID 123513402
[3-[[4-(4-amino-N-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfanium
CID 144959182
3-N-[4-(3-amino-N-methylanilino)phenyl]-3-N-methylbenzene-1,3-diamine
CID 70215054
6-methyl-2-N-(3-methylsulfanylphenyl)pyridine-2,3-diamine
CID 79020854
2-N,2-N-dimethyl-4-N-(3-methylsulfanylphenyl)-1,3,5-triazine-2,4,6-triamine
CID 80768872
6-N-(3-methylsulfanylphenyl)pyridine-2,6-diamine
CID 80647295
N-(4-fluorophenyl)-6-hydrazinyl-N-methylpyridin-2-amine
CID 80908534
6-N-(3,5-dimethylphenyl)-6-N-methylpyridine-2,6-diamine
CID 80653168
4-N-(4-aminophenyl)-4-N-methyl-2-N-(2-methylphenyl)pyrimidine-2,4-diamine
CID 123582073
2-N-[3-(dimethylamino)phenyl]-3H-benzimidazole-2,5-diamine
CID 115376072
3-N-[3-(dimethylamino)phenyl]benzene-1,3-diamine
CID 115376107
5-[3-(dimethylaminosulfanyl)phenyl]-3-methylpyrazin-2-amine
CID 145057200

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-aminophenyl)-2-N-[3-(dimethylaminosulfanyl)phenyl]-4-N-methylpyrimidin-1-ium-2,4-diamine?
The IUPAC name of 4-N-(4-aminophenyl)-2-N-[3-(dimethylaminosulfanyl)phenyl]-4-N-methylpyrimidin-1-ium-2,4-diamine (CID 144959180) is 4-N-(4-aminophenyl)-2-N-[3-(dimethylaminosulfanyl)phenyl]-4-N-methylpyrimidin-1-ium-2,4-diamine.
What is the SMILES notation for 4-N-(4-aminophenyl)-2-N-[3-(dimethylaminosulfanyl)phenyl]-4-N-methylpyrimidin-1-ium-2,4-diamine?
The canonical SMILES for 4-N-(4-aminophenyl)-2-N-[3-(dimethylaminosulfanyl)phenyl]-4-N-methylpyrimidin-1-ium-2,4-diamine is CN(C)Sc1cccc(Nc2nc(N(C)c3ccc(N)cc3)cc[nH+]2)c1.
What is the InChIKey of 4-N-(4-aminophenyl)-2-N-[3-(dimethylaminosulfanyl)phenyl]-4-N-methylpyrimidin-1-ium-2,4-diamine?
The InChIKey is QPMLBNUURPHPDU-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H22N6S/c1-24(2)26-17-6-4-5-15(13-17)22-19-21-12-11-18(23-19)25(3)16-9-7-14(20)8-10-16/h4-13H,20H2,1-3H3,(H,21,22,23)/p+1.
What are the key properties of 4-N-(4-aminophenyl)-2-N-[3-(dimethylaminosulfanyl)phenyl]-4-N-methylpyrimidin-1-ium-2,4-diamine?
4-N-(4-aminophenyl)-2-N-[3-(dimethylaminosulfanyl)phenyl]-4-N-methylpyrimidin-1-ium-2,4-diamine has a molecular weight of 367.50 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-aminophenyl)-2-N-[3-(dimethylaminosulfanyl)phenyl]-4-N-methylpyrimidin-1-ium-2,4-diamine is sourced from PubChem (CID 144959180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).