(2R)-2-[[2-benzylsulfanyl-6-[(2,5-dimethylphenyl)sulfanylamino]pyrimidin-4-yl]amino]propan-1-ol

C22H26N4OS2 — CID 142855101

IUPAC(2R)-2-[[2-benzylsulfanyl-6-[(2,5-dimethylphenyl)sulfanylamino]pyrimidin-4-yl]amino]propan-1-ol
SMILESCc1ccc(C)c(SNc2cc(N[C@H](C)CO)nc(SCc3ccccc3)n2)c1
InChIInChI=1S/C22H26N4OS2/c1-15-9-10-16(2)19(11-15)29-26-21-12-20(23-17(3)13-27)24-22(25-21)28-14-18-7-5-4-6-8-18/h4-12,17,27H,13-14H2,1-3H3,(H2,23,24,25,26)/t17-/m1/s1
InChIKeyOLTNPRSPRDHPEU-QGZVFWFLSA-N
MW426.61 g/mol
LogP5.30
Rot. Bonds9

About (2R)-2-[[2-benzylsulfanyl-6-[(2,5-dimethylphenyl)sulfanylamino]pyrimidin-4-yl]amino]propan-1-ol

(2R)-2-[[2-benzylsulfanyl-6-[(2,5-dimethylphenyl)sulfanylamino]pyrimidin-4-yl]amino]propan-1-ol (PubChem CID 142855101) has the molecular formula C22H26N4OS2 and a molecular weight of 426.61 g/mol. Its IUPAC name is (2R)-2-[[2-benzylsulfanyl-6-[(2,5-dimethylphenyl)sulfanylamino]pyrimidin-4-yl]amino]propan-1-ol.

Molecular Properties

Compound Name(2R)-2-[[2-benzylsulfanyl-6-[(2,5-dimethylphenyl)sulfanylamino]pyrimidin-4-yl]amino]propan-1-ol
PubChem CID142855101
Molecular FormulaC22H26N4OS2
Molecular Weight426.61 g/mol
Exact Mass426.15
IUPAC Name(2R)-2-[[2-benzylsulfanyl-6-[(2,5-dimethylphenyl)sulfanylamino]pyrimidin-4-yl]amino]propan-1-ol
SMILESCc1ccc(C)c(SNc2cc(N[C@H](C)CO)nc(SCc3ccccc3)n2)c1
InChIInChI=1S/C22H26N4OS2/c1-15-9-10-16(2)19(11-15)29-26-21-12-20(23-17(3)13-27)24-22(25-21)28-14-18-7-5-4-6-8-18/h4-12,17,27H,13-14H2,1-3H3,(H2,23,24,25,26)/t17-/m1/s1
InChIKeyOLTNPRSPRDHPEU-QGZVFWFLSA-N
XLogP5.30
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.61
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R)-2-[[2-benzylsulfanyl-6-[(2,5-dimethylphenyl)sulfanylamino]pyrimidin-4-yl]amino]propan-1-ol with MolForge

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Related Compounds

(2R)-2-[[2-benzylsulfanyl-6-[(3,5-dichlorophenyl)sulfanylamino]pyrimidin-4-yl]amino]propan-1-ol
CID 142855084
2-[(6-benzylsulfanylpyrazin-2-yl)amino]propan-1-ol
CID 133389846
N-[2-benzylsulfanyl-6-[[(2R)-butan-2-yl]amino]pyrimidin-4-yl]propane-1-sulfonamide
CID 66702030
2-[(6-hydrazinyl-2-methylsulfanylpyrimidin-4-yl)amino]propan-1-ol
CID 80907395
[[2-benzylsulfanyl-6-(1,3-dihydroxypropan-2-ylamino)pyrimidin-4-yl]amino]methyl hydrogen sulfite
CID 174484154
N-(2-benzylsulfanylethyl)-2-(2,5-dimethylphenyl)sulfanylacetamide
CID 7488695
2-benzylsulfanyl-4,6-dimethylpyrimidine
CID 716895
2-methylsulfanyl-4-N-(1-phenylpropan-2-yl)pyrimidine-4,6-diamine
CID 80831839
2-benzylsulfanyl-4,6-dimethylpyrimidin-5-ol
CID 14884312
2-benzylsulfanyl-4,7-dimethylquinazoline
CID 750429
4-[[(2R)-1-hydroxypropan-2-yl]amino]-2-[(3-methylphenyl)methylsulfanyl]-8H-pteridin-7-one
CID 68814142
2-[[2-benzylsulfanyl-6-[(4-cyclohepta-1,4,6-trien-1-ylphenyl)sulfanylamino]pyrimidin-4-yl]amino]ethanol
CID 142855073

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-benzylsulfanyl-6-[(2,5-dimethylphenyl)sulfanylamino]pyrimidin-4-yl]amino]propan-1-ol?
The IUPAC name of (2R)-2-[[2-benzylsulfanyl-6-[(2,5-dimethylphenyl)sulfanylamino]pyrimidin-4-yl]amino]propan-1-ol (CID 142855101) is (2R)-2-[[2-benzylsulfanyl-6-[(2,5-dimethylphenyl)sulfanylamino]pyrimidin-4-yl]amino]propan-1-ol.
What is the SMILES notation for (2R)-2-[[2-benzylsulfanyl-6-[(2,5-dimethylphenyl)sulfanylamino]pyrimidin-4-yl]amino]propan-1-ol?
The canonical SMILES for (2R)-2-[[2-benzylsulfanyl-6-[(2,5-dimethylphenyl)sulfanylamino]pyrimidin-4-yl]amino]propan-1-ol is Cc1ccc(C)c(SNc2cc(N[C@H](C)CO)nc(SCc3ccccc3)n2)c1.
What is the InChIKey of (2R)-2-[[2-benzylsulfanyl-6-[(2,5-dimethylphenyl)sulfanylamino]pyrimidin-4-yl]amino]propan-1-ol?
The InChIKey is OLTNPRSPRDHPEU-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H26N4OS2/c1-15-9-10-16(2)19(11-15)29-26-21-12-20(23-17(3)13-27)24-22(25-21)28-14-18-7-5-4-6-8-18/h4-12,17,27H,13-14H2,1-3H3,(H2,23,24,25,26)/t17-/m1/s1.
What are the key properties of (2R)-2-[[2-benzylsulfanyl-6-[(2,5-dimethylphenyl)sulfanylamino]pyrimidin-4-yl]amino]propan-1-ol?
(2R)-2-[[2-benzylsulfanyl-6-[(2,5-dimethylphenyl)sulfanylamino]pyrimidin-4-yl]amino]propan-1-ol has a molecular weight of 426.61 g/mol, XLogP of 5.30, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-benzylsulfanyl-6-[(2,5-dimethylphenyl)sulfanylamino]pyrimidin-4-yl]amino]propan-1-ol is sourced from PubChem (CID 142855101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).