2-chloro-5-fluoro-N-(1-methylsulfinylazetidin-3-yl)pyrimidin-4-amine

C8H10ClFN4OS — CID 126711218

IUPAC2-chloro-5-fluoro-N-(1-methylsulfinylazetidin-3-yl)pyrimidin-4-amine
SMILESCS(=O)N1CC(Nc2nc(Cl)ncc2F)C1
InChIInChI=1S/C8H10ClFN4OS/c1-16(15)14-3-5(4-14)12-7-6(10)2-11-8(9)13-7/h2,5H,3-4H2,1H3,(H,11,12,13)
InChIKeyIIJWDPFTWHAWDK-UHFFFAOYSA-N
MW264.71 g/mol
LogP0.66
Rot. Bonds3

About 2-chloro-5-fluoro-N-(1-methylsulfinylazetidin-3-yl)pyrimidin-4-amine

2-chloro-5-fluoro-N-(1-methylsulfinylazetidin-3-yl)pyrimidin-4-amine (PubChem CID 126711218) has the molecular formula C8H10ClFN4OS and a molecular weight of 264.71 g/mol. Its IUPAC name is 2-chloro-5-fluoro-N-(1-methylsulfinylazetidin-3-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-5-fluoro-N-(1-methylsulfinylazetidin-3-yl)pyrimidin-4-amine
PubChem CID126711218
Molecular FormulaC8H10ClFN4OS
Molecular Weight264.71 g/mol
Exact Mass264.02
IUPAC Name2-chloro-5-fluoro-N-(1-methylsulfinylazetidin-3-yl)pyrimidin-4-amine
SMILESCS(=O)N1CC(Nc2nc(Cl)ncc2F)C1
InChIInChI=1S/C8H10ClFN4OS/c1-16(15)14-3-5(4-14)12-7-6(10)2-11-8(9)13-7/h2,5H,3-4H2,1H3,(H,11,12,13)
InChIKeyIIJWDPFTWHAWDK-UHFFFAOYSA-N
XLogP0.66
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.71
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-fluoro-N-(1-methylsulfinylazetidin-3-yl)pyrimidin-4-amine?
The IUPAC name of 2-chloro-5-fluoro-N-(1-methylsulfinylazetidin-3-yl)pyrimidin-4-amine (CID 126711218) is 2-chloro-5-fluoro-N-(1-methylsulfinylazetidin-3-yl)pyrimidin-4-amine.
What is the SMILES notation for 2-chloro-5-fluoro-N-(1-methylsulfinylazetidin-3-yl)pyrimidin-4-amine?
The canonical SMILES for 2-chloro-5-fluoro-N-(1-methylsulfinylazetidin-3-yl)pyrimidin-4-amine is CS(=O)N1CC(Nc2nc(Cl)ncc2F)C1.
What is the InChIKey of 2-chloro-5-fluoro-N-(1-methylsulfinylazetidin-3-yl)pyrimidin-4-amine?
The InChIKey is IIJWDPFTWHAWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClFN4OS/c1-16(15)14-3-5(4-14)12-7-6(10)2-11-8(9)13-7/h2,5H,3-4H2,1H3,(H,11,12,13).
What are the key properties of 2-chloro-5-fluoro-N-(1-methylsulfinylazetidin-3-yl)pyrimidin-4-amine?
2-chloro-5-fluoro-N-(1-methylsulfinylazetidin-3-yl)pyrimidin-4-amine has a molecular weight of 264.71 g/mol, XLogP of 0.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-fluoro-N-(1-methylsulfinylazetidin-3-yl)pyrimidin-4-amine is sourced from PubChem (CID 126711218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).