3-[2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol

C10H16ClN3OS2 — CID 106311324

IUPAC3-[2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol
SMILESCSc1nc(Cl)cc(NCCSCCCO)n1
InChIInChI=1S/C10H16ClN3OS2/c1-16-10-13-8(11)7-9(14-10)12-3-6-17-5-2-4-15/h7,15H,2-6H2,1H3,(H,12,13,14)
InChIKeyNQKRCJXFRGDANA-UHFFFAOYSA-N
MW293.85 g/mol
LogP2.38
Rot. Bonds8

About 3-[2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol

3-[2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol (PubChem CID 106311324) has the molecular formula C10H16ClN3OS2 and a molecular weight of 293.85 g/mol. Its IUPAC name is 3-[2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol.

Molecular Properties

Compound Name3-[2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol
PubChem CID106311324
Molecular FormulaC10H16ClN3OS2
Molecular Weight293.85 g/mol
Exact Mass293.04
IUPAC Name3-[2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol
SMILESCSc1nc(Cl)cc(NCCSCCCO)n1
InChIInChI=1S/C10H16ClN3OS2/c1-16-10-13-8(11)7-9(14-10)12-3-6-17-5-2-4-15/h7,15H,2-6H2,1H3,(H,12,13,14)
InChIKeyNQKRCJXFRGDANA-UHFFFAOYSA-N
XLogP2.38
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.85
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[[2-methylsulfanyl-6-(propylamino)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol
CID 106311792
5-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]-2-methylpentan-1-ol
CID 106162555
3-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]propanamide
CID 80545317
6-chloro-N-(2-cyclopropylethyl)-2-methylsulfanylpyrimidin-4-amine
CID 80547230
2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]ethyl carbamate
CID 83204103
N-[2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]ethyl]methanesulfonamide
CID 80545291
6-chloro-2-methylsulfanyl-N-(2-phenylethyl)pyrimidin-4-amine
CID 71671580
2-[1-[[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]methyl]cyclopropyl]ethanol
CID 114757222
3-[2-[(6-bromo-2-tert-butylpyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol
CID 114172004
3-[2-[[6-amino-2-(methoxymethyl)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol
CID 104696769
2-[[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]amino]ethanol
CID 80765964
3-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]-N-cyclopropylpropanamide
CID 80545671

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol?
The IUPAC name of 3-[2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol (CID 106311324) is 3-[2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol.
What is the SMILES notation for 3-[2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol?
The canonical SMILES for 3-[2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol is CSc1nc(Cl)cc(NCCSCCCO)n1.
What is the InChIKey of 3-[2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol?
The InChIKey is NQKRCJXFRGDANA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClN3OS2/c1-16-10-13-8(11)7-9(14-10)12-3-6-17-5-2-4-15/h7,15H,2-6H2,1H3,(H,12,13,14).
What are the key properties of 3-[2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol?
3-[2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol has a molecular weight of 293.85 g/mol, XLogP of 2.38, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol is sourced from PubChem (CID 106311324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).