2-butylsulfanyl-4,6-dichloropyrimidin-5-amine

C8H11Cl2N3S — CID 22268935

IUPAC2-butylsulfanyl-4,6-dichloropyrimidin-5-amine
SMILESCCCCSc1nc(Cl)c(N)c(Cl)n1
InChIInChI=1S/C8H11Cl2N3S/c1-2-3-4-14-8-12-6(9)5(11)7(10)13-8/h2-4,11H2,1H3
InChIKeyYOYMEMZJDPJGNY-UHFFFAOYSA-N
MW252.17 g/mol
LogP3.26
Rot. Bonds4

About 2-butylsulfanyl-4,6-dichloropyrimidin-5-amine

2-butylsulfanyl-4,6-dichloropyrimidin-5-amine (PubChem CID 22268935) has the molecular formula C8H11Cl2N3S and a molecular weight of 252.17 g/mol. Its IUPAC name is 2-butylsulfanyl-4,6-dichloropyrimidin-5-amine.

Molecular Properties

Compound Name2-butylsulfanyl-4,6-dichloropyrimidin-5-amine
PubChem CID22268935
Molecular FormulaC8H11Cl2N3S
Molecular Weight252.17 g/mol
Exact Mass251.01
IUPAC Name2-butylsulfanyl-4,6-dichloropyrimidin-5-amine
SMILESCCCCSc1nc(Cl)c(N)c(Cl)n1
InChIInChI=1S/C8H11Cl2N3S/c1-2-3-4-14-8-12-6(9)5(11)7(10)13-8/h2-4,11H2,1H3
InChIKeyYOYMEMZJDPJGNY-UHFFFAOYSA-N
XLogP3.26
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.17
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4,6-Dichloro-5-nitro-2-(propylthio)pyrimidine
CID 22268924
4,6-Dichloro-2-(propylthio)pyrimidin-5-amine
CID 11436336
4,6-Dichloro-2-(methylsulfanyl)pyrimidin-5-amine
CID 57742486
6-Chloro-2-propylsulfanylpyrimidine-4,5-diamine
CID 89094226
N-(4,6-dichloro-2-propylsulfanylpyrimidin-5-yl)-2,2,2-trifluoroacetamide
CID 86280888
N-(4,6-dichloro-2-propylsulfanylpyrimidin-5-yl)-2,2-difluoropropanamide
CID 123728866
6-chloro-2-propylsulfanyl-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,5-diamine
CID 139410886
6-Chloro-2-(3,3,3-trifluoropropylsulfanyl)pyrimidine-4,5-diamine
CID 141433924
4,6-Difluoro-2-propylsulfanylpyrimidin-5-amine
CID 73506374
4,6-Dichloro-2-((3,3,3-trifluoropropyl)thio)pyrimidin-5-amine
CID 138110485
2-(Butan-2-ylsulfanyl)-4,6-dichloro-5-fluoropyrimidine
CID 165871305
2-hexylsulfanyl(1,3-15N2)pyrimidine-4,5,6-tri(15N3)amine
CID 10900932

Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-4,6-dichloropyrimidin-5-amine?
The IUPAC name of 2-butylsulfanyl-4,6-dichloropyrimidin-5-amine (CID 22268935) is 2-butylsulfanyl-4,6-dichloropyrimidin-5-amine.
What is the SMILES notation for 2-butylsulfanyl-4,6-dichloropyrimidin-5-amine?
The canonical SMILES for 2-butylsulfanyl-4,6-dichloropyrimidin-5-amine is CCCCSc1nc(Cl)c(N)c(Cl)n1.
What is the InChIKey of 2-butylsulfanyl-4,6-dichloropyrimidin-5-amine?
The InChIKey is YOYMEMZJDPJGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11Cl2N3S/c1-2-3-4-14-8-12-6(9)5(11)7(10)13-8/h2-4,11H2,1H3.
What are the key properties of 2-butylsulfanyl-4,6-dichloropyrimidin-5-amine?
2-butylsulfanyl-4,6-dichloropyrimidin-5-amine has a molecular weight of 252.17 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-4,6-dichloropyrimidin-5-amine is sourced from PubChem (CID 22268935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).