6-(2,3-dimethylphenyl)-4-N-[3-(phenylsulfanylamino)propyl]pyrimidine-2,4-diamine

C21H25N5S — CID 155440732

IUPAC6-(2,3-dimethylphenyl)-4-N-[3-(phenylsulfanylamino)propyl]pyrimidine-2,4-diamine
SMILESCc1cccc(-c2cc(NCCCNSc3ccccc3)nc(N)n2)c1C
InChIInChI=1S/C21H25N5S/c1-15-8-6-11-18(16(15)2)19-14-20(26-21(22)25-19)23-12-7-13-24-27-17-9-4-3-5-10-17/h3-6,8-11,14,24H,7,12-13H2,1-2H3,(H3,22,23,25,26)
InChIKeyWOVUGDVXPISJJE-UHFFFAOYSA-N
MW379.53 g/mol
LogP4.44
Rot. Bonds8

About 6-(2,3-dimethylphenyl)-4-N-[3-(phenylsulfanylamino)propyl]pyrimidine-2,4-diamine

6-(2,3-dimethylphenyl)-4-N-[3-(phenylsulfanylamino)propyl]pyrimidine-2,4-diamine (PubChem CID 155440732) has the molecular formula C21H25N5S and a molecular weight of 379.53 g/mol. Its IUPAC name is 6-(2,3-dimethylphenyl)-4-N-[3-(phenylsulfanylamino)propyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-(2,3-dimethylphenyl)-4-N-[3-(phenylsulfanylamino)propyl]pyrimidine-2,4-diamine
PubChem CID155440732
Molecular FormulaC21H25N5S
Molecular Weight379.53 g/mol
Exact Mass379.18
IUPAC Name6-(2,3-dimethylphenyl)-4-N-[3-(phenylsulfanylamino)propyl]pyrimidine-2,4-diamine
SMILESCc1cccc(-c2cc(NCCCNSc3ccccc3)nc(N)n2)c1C
InChIInChI=1S/C21H25N5S/c1-15-8-6-11-18(16(15)2)19-14-20(26-21(22)25-19)23-12-7-13-24-27-17-9-4-3-5-10-17/h3-6,8-11,14,24H,7,12-13H2,1-2H3,(H3,22,23,25,26)
InChIKeyWOVUGDVXPISJJE-UHFFFAOYSA-N
XLogP4.44
TPSA75.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-(2,3-dimethylphenyl)-4-N-[3-(4-methylsulfonylphenyl)sulfonylpropyl]pyrimidine-2,4-diamine
CID 158404237
4-N-(2-amino-2-methylpropyl)-6-(2,3-dimethylphenyl)pyrimidine-2,4-diamine
CID 90189616
4-N-(2-aminopropyl)-6-(2,3-dimethylphenyl)pyrimidine-2,4-diamine
CID 142772228
6-(2,3-dimethylphenyl)-4-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]pyrimidine-2,4-diamine
CID 90189739
N-[4-[2-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]methanesulfonamide
CID 118559488
N-[3-[[2-amino-6-(2-methylphenyl)pyrimidin-4-yl]amino]propyl]-4-methylsulfonylbenzenesulfonamide
CID 118636875
4-N-(3-aminopropyl)-6-(3-chloro-2-methylphenyl)pyrimidine-2,4-diamine
CID 118567875
4-chloro-6-(2,3-dimethylphenyl)pyrimidin-2-amine;6-(2,3-dimethylphenyl)-4-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine
CID 157409600
N'-amino-4-[2-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]ethylamino]benzenecarboximidamide
CID 130219168
methyl 5-[3-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]propyl]pyrazine-2-carboxylate
CID 159732619
N-[3-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]propyl]-3-(dimethylamino)benzenesulfinimidic acid
CID 118568135
N-[2-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-1,3-dimethylpyrazole-4-sulfonamide
CID 90189505

Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dimethylphenyl)-4-N-[3-(phenylsulfanylamino)propyl]pyrimidine-2,4-diamine?
The IUPAC name of 6-(2,3-dimethylphenyl)-4-N-[3-(phenylsulfanylamino)propyl]pyrimidine-2,4-diamine (CID 155440732) is 6-(2,3-dimethylphenyl)-4-N-[3-(phenylsulfanylamino)propyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-(2,3-dimethylphenyl)-4-N-[3-(phenylsulfanylamino)propyl]pyrimidine-2,4-diamine?
The canonical SMILES for 6-(2,3-dimethylphenyl)-4-N-[3-(phenylsulfanylamino)propyl]pyrimidine-2,4-diamine is Cc1cccc(-c2cc(NCCCNSc3ccccc3)nc(N)n2)c1C.
What is the InChIKey of 6-(2,3-dimethylphenyl)-4-N-[3-(phenylsulfanylamino)propyl]pyrimidine-2,4-diamine?
The InChIKey is WOVUGDVXPISJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5S/c1-15-8-6-11-18(16(15)2)19-14-20(26-21(22)25-19)23-12-7-13-24-27-17-9-4-3-5-10-17/h3-6,8-11,14,24H,7,12-13H2,1-2H3,(H3,22,23,25,26).
What are the key properties of 6-(2,3-dimethylphenyl)-4-N-[3-(phenylsulfanylamino)propyl]pyrimidine-2,4-diamine?
6-(2,3-dimethylphenyl)-4-N-[3-(phenylsulfanylamino)propyl]pyrimidine-2,4-diamine has a molecular weight of 379.53 g/mol, XLogP of 4.44, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dimethylphenyl)-4-N-[3-(phenylsulfanylamino)propyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 155440732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).