4-(4-chlorobutan-2-ylsulfanyl)-N,N-dimethylpyrimidin-2-amine

C10H16ClN3S — CID 66136977

IUPAC4-(4-chlorobutan-2-ylsulfanyl)-N,N-dimethylpyrimidin-2-amine
SMILESCC(CCCl)Sc1ccnc(N(C)C)n1
InChIInChI=1S/C10H16ClN3S/c1-8(4-6-11)15-9-5-7-12-10(13-9)14(2)3/h5,7-8H,4,6H2,1-3H3
InChIKeyAYFAPXOSYZIVIQ-UHFFFAOYSA-N
MW245.78 g/mol
LogP2.65
Rot. Bonds5

About 4-(4-chlorobutan-2-ylsulfanyl)-N,N-dimethylpyrimidin-2-amine

4-(4-chlorobutan-2-ylsulfanyl)-N,N-dimethylpyrimidin-2-amine (PubChem CID 66136977) has the molecular formula C10H16ClN3S and a molecular weight of 245.78 g/mol. Its IUPAC name is 4-(4-chlorobutan-2-ylsulfanyl)-N,N-dimethylpyrimidin-2-amine.

Molecular Properties

Compound Name4-(4-chlorobutan-2-ylsulfanyl)-N,N-dimethylpyrimidin-2-amine
PubChem CID66136977
Molecular FormulaC10H16ClN3S
Molecular Weight245.78 g/mol
Exact Mass245.08
IUPAC Name4-(4-chlorobutan-2-ylsulfanyl)-N,N-dimethylpyrimidin-2-amine
SMILESCC(CCCl)Sc1ccnc(N(C)C)n1
InChIInChI=1S/C10H16ClN3S/c1-8(4-6-11)15-9-5-7-12-10(13-9)14(2)3/h5,7-8H,4,6H2,1-3H3
InChIKeyAYFAPXOSYZIVIQ-UHFFFAOYSA-N
XLogP2.65
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.78
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorobutan-2-ylsulfanyl)-N,N-dimethylpyrimidin-2-amine?
The IUPAC name of 4-(4-chlorobutan-2-ylsulfanyl)-N,N-dimethylpyrimidin-2-amine (CID 66136977) is 4-(4-chlorobutan-2-ylsulfanyl)-N,N-dimethylpyrimidin-2-amine.
What is the SMILES notation for 4-(4-chlorobutan-2-ylsulfanyl)-N,N-dimethylpyrimidin-2-amine?
The canonical SMILES for 4-(4-chlorobutan-2-ylsulfanyl)-N,N-dimethylpyrimidin-2-amine is CC(CCCl)Sc1ccnc(N(C)C)n1.
What is the InChIKey of 4-(4-chlorobutan-2-ylsulfanyl)-N,N-dimethylpyrimidin-2-amine?
The InChIKey is AYFAPXOSYZIVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClN3S/c1-8(4-6-11)15-9-5-7-12-10(13-9)14(2)3/h5,7-8H,4,6H2,1-3H3.
What are the key properties of 4-(4-chlorobutan-2-ylsulfanyl)-N,N-dimethylpyrimidin-2-amine?
4-(4-chlorobutan-2-ylsulfanyl)-N,N-dimethylpyrimidin-2-amine has a molecular weight of 245.78 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorobutan-2-ylsulfanyl)-N,N-dimethylpyrimidin-2-amine is sourced from PubChem (CID 66136977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).