2-chloro-5-fluoro-N-methyl-N-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrimidin-4-amine

C11H19ClFN3OS — CID 130311796

IUPAC2-chloro-5-fluoro-N-methyl-N-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrimidin-4-amine
SMILESCN(COCCS(C)(C)C)c1nc(Cl)ncc1F
InChIInChI=1S/C11H19ClFN3OS/c1-16(8-17-5-6-18(2,3)4)10-9(13)7-14-11(12)15-10/h7H,5-6,8H2,1-4H3
InChIKeyCGOREEWIZLPDFG-UHFFFAOYSA-N
MW295.81 g/mol
LogP2.37
Rot. Bonds6

About 2-chloro-5-fluoro-N-methyl-N-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrimidin-4-amine

2-chloro-5-fluoro-N-methyl-N-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrimidin-4-amine (PubChem CID 130311796) has the molecular formula C11H19ClFN3OS and a molecular weight of 295.81 g/mol. Its IUPAC name is 2-chloro-5-fluoro-N-methyl-N-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-5-fluoro-N-methyl-N-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrimidin-4-amine
PubChem CID130311796
Molecular FormulaC11H19ClFN3OS
Molecular Weight295.81 g/mol
Exact Mass295.09
IUPAC Name2-chloro-5-fluoro-N-methyl-N-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrimidin-4-amine
SMILESCN(COCCS(C)(C)C)c1nc(Cl)ncc1F
InChIInChI=1S/C11H19ClFN3OS/c1-16(8-17-5-6-18(2,3)4)10-9(13)7-14-11(12)15-10/h7H,5-6,8H2,1-4H3
InChIKeyCGOREEWIZLPDFG-UHFFFAOYSA-N
XLogP2.37
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-fluoro-N-methyl-N-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrimidin-4-amine?
The IUPAC name of 2-chloro-5-fluoro-N-methyl-N-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrimidin-4-amine (CID 130311796) is 2-chloro-5-fluoro-N-methyl-N-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrimidin-4-amine.
What is the SMILES notation for 2-chloro-5-fluoro-N-methyl-N-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrimidin-4-amine?
The canonical SMILES for 2-chloro-5-fluoro-N-methyl-N-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrimidin-4-amine is CN(COCCS(C)(C)C)c1nc(Cl)ncc1F.
What is the InChIKey of 2-chloro-5-fluoro-N-methyl-N-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrimidin-4-amine?
The InChIKey is CGOREEWIZLPDFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19ClFN3OS/c1-16(8-17-5-6-18(2,3)4)10-9(13)7-14-11(12)15-10/h7H,5-6,8H2,1-4H3.
What are the key properties of 2-chloro-5-fluoro-N-methyl-N-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrimidin-4-amine?
2-chloro-5-fluoro-N-methyl-N-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrimidin-4-amine has a molecular weight of 295.81 g/mol, XLogP of 2.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-fluoro-N-methyl-N-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrimidin-4-amine is sourced from PubChem (CID 130311796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).