(2R)-2-[[2-benzylsulfanyl-6-[(3,5-dichlorophenyl)sulfanylamino]pyrimidin-4-yl]amino]propan-1-ol

C20H20Cl2N4OS2 — CID 142855084

IUPAC(2R)-2-[[2-benzylsulfanyl-6-[(3,5-dichlorophenyl)sulfanylamino]pyrimidin-4-yl]amino]propan-1-ol
SMILESC[C@H](CO)Nc1cc(NSc2cc(Cl)cc(Cl)c2)nc(SCc2ccccc2)n1
InChIInChI=1S/C20H20Cl2N4OS2/c1-13(11-27)23-18-10-19(26-29-17-8-15(21)7-16(22)9-17)25-20(24-18)28-12-14-5-3-2-4-6-14/h2-10,13,27H,11-12H2,1H3,(H2,23,24,25,26)/t13-/m1/s1
InChIKeyFGHFTZBMQZKEAY-CYBMUJFWSA-N
MW467.45 g/mol
LogP5.99
Rot. Bonds9

About (2R)-2-[[2-benzylsulfanyl-6-[(3,5-dichlorophenyl)sulfanylamino]pyrimidin-4-yl]amino]propan-1-ol

(2R)-2-[[2-benzylsulfanyl-6-[(3,5-dichlorophenyl)sulfanylamino]pyrimidin-4-yl]amino]propan-1-ol (PubChem CID 142855084) has the molecular formula C20H20Cl2N4OS2 and a molecular weight of 467.45 g/mol. Its IUPAC name is (2R)-2-[[2-benzylsulfanyl-6-[(3,5-dichlorophenyl)sulfanylamino]pyrimidin-4-yl]amino]propan-1-ol.

Molecular Properties

Compound Name(2R)-2-[[2-benzylsulfanyl-6-[(3,5-dichlorophenyl)sulfanylamino]pyrimidin-4-yl]amino]propan-1-ol
PubChem CID142855084
Molecular FormulaC20H20Cl2N4OS2
Molecular Weight467.45 g/mol
Exact Mass466.05
IUPAC Name(2R)-2-[[2-benzylsulfanyl-6-[(3,5-dichlorophenyl)sulfanylamino]pyrimidin-4-yl]amino]propan-1-ol
SMILESC[C@H](CO)Nc1cc(NSc2cc(Cl)cc(Cl)c2)nc(SCc2ccccc2)n1
InChIInChI=1S/C20H20Cl2N4OS2/c1-13(11-27)23-18-10-19(26-29-17-8-15(21)7-16(22)9-17)25-20(24-18)28-12-14-5-3-2-4-6-14/h2-10,13,27H,11-12H2,1H3,(H2,23,24,25,26)/t13-/m1/s1
InChIKeyFGHFTZBMQZKEAY-CYBMUJFWSA-N
XLogP5.99
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.45
LogP ≤ 55.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-benzylsulfanyl-6-[(3,5-dichlorophenyl)sulfanylamino]pyrimidin-4-yl]amino]propan-1-ol?
The IUPAC name of (2R)-2-[[2-benzylsulfanyl-6-[(3,5-dichlorophenyl)sulfanylamino]pyrimidin-4-yl]amino]propan-1-ol (CID 142855084) is (2R)-2-[[2-benzylsulfanyl-6-[(3,5-dichlorophenyl)sulfanylamino]pyrimidin-4-yl]amino]propan-1-ol.
What is the SMILES notation for (2R)-2-[[2-benzylsulfanyl-6-[(3,5-dichlorophenyl)sulfanylamino]pyrimidin-4-yl]amino]propan-1-ol?
The canonical SMILES for (2R)-2-[[2-benzylsulfanyl-6-[(3,5-dichlorophenyl)sulfanylamino]pyrimidin-4-yl]amino]propan-1-ol is C[C@H](CO)Nc1cc(NSc2cc(Cl)cc(Cl)c2)nc(SCc2ccccc2)n1.
What is the InChIKey of (2R)-2-[[2-benzylsulfanyl-6-[(3,5-dichlorophenyl)sulfanylamino]pyrimidin-4-yl]amino]propan-1-ol?
The InChIKey is FGHFTZBMQZKEAY-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H20Cl2N4OS2/c1-13(11-27)23-18-10-19(26-29-17-8-15(21)7-16(22)9-17)25-20(24-18)28-12-14-5-3-2-4-6-14/h2-10,13,27H,11-12H2,1H3,(H2,23,24,25,26)/t13-/m1/s1.
What are the key properties of (2R)-2-[[2-benzylsulfanyl-6-[(3,5-dichlorophenyl)sulfanylamino]pyrimidin-4-yl]amino]propan-1-ol?
(2R)-2-[[2-benzylsulfanyl-6-[(3,5-dichlorophenyl)sulfanylamino]pyrimidin-4-yl]amino]propan-1-ol has a molecular weight of 467.45 g/mol, XLogP of 5.99, 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-[(3,5-dichlorophenyl)sulfanylamino]pyrimidin-4-yl]amino]propan-1-ol is sourced from PubChem (CID 142855084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).