5-chloro-N-methyl-4-(1-oxo-1,4-thiazinan-4-yl)pyrimidin-2-amine

C9H13ClN4OS — CID 80804460

IUPAC5-chloro-N-methyl-4-(1-oxo-1,4-thiazinan-4-yl)pyrimidin-2-amine
SMILESCNc1ncc(Cl)c(N2CCS(=O)CC2)n1
InChIInChI=1S/C9H13ClN4OS/c1-11-9-12-6-7(10)8(13-9)14-2-4-16(15)5-3-14/h6H,2-5H2,1H3,(H,11,12,13)
InChIKeyCXZBHWKXFWTUDI-UHFFFAOYSA-N
MW260.75 g/mol
LogP0.74
Rot. Bonds2

About 5-chloro-N-methyl-4-(1-oxo-1,4-thiazinan-4-yl)pyrimidin-2-amine

5-chloro-N-methyl-4-(1-oxo-1,4-thiazinan-4-yl)pyrimidin-2-amine (PubChem CID 80804460) has the molecular formula C9H13ClN4OS and a molecular weight of 260.75 g/mol. Its IUPAC name is 5-chloro-N-methyl-4-(1-oxo-1,4-thiazinan-4-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-chloro-N-methyl-4-(1-oxo-1,4-thiazinan-4-yl)pyrimidin-2-amine
PubChem CID80804460
Molecular FormulaC9H13ClN4OS
Molecular Weight260.75 g/mol
Exact Mass260.05
IUPAC Name5-chloro-N-methyl-4-(1-oxo-1,4-thiazinan-4-yl)pyrimidin-2-amine
SMILESCNc1ncc(Cl)c(N2CCS(=O)CC2)n1
InChIInChI=1S/C9H13ClN4OS/c1-11-9-12-6-7(10)8(13-9)14-2-4-16(15)5-3-14/h6H,2-5H2,1H3,(H,11,12,13)
InChIKeyCXZBHWKXFWTUDI-UHFFFAOYSA-N
XLogP0.74
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.75
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-methyl-4-(1-oxo-1,4-thiazinan-4-yl)pyrimidin-2-amine?
The IUPAC name of 5-chloro-N-methyl-4-(1-oxo-1,4-thiazinan-4-yl)pyrimidin-2-amine (CID 80804460) is 5-chloro-N-methyl-4-(1-oxo-1,4-thiazinan-4-yl)pyrimidin-2-amine.
What is the SMILES notation for 5-chloro-N-methyl-4-(1-oxo-1,4-thiazinan-4-yl)pyrimidin-2-amine?
The canonical SMILES for 5-chloro-N-methyl-4-(1-oxo-1,4-thiazinan-4-yl)pyrimidin-2-amine is CNc1ncc(Cl)c(N2CCS(=O)CC2)n1.
What is the InChIKey of 5-chloro-N-methyl-4-(1-oxo-1,4-thiazinan-4-yl)pyrimidin-2-amine?
The InChIKey is CXZBHWKXFWTUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN4OS/c1-11-9-12-6-7(10)8(13-9)14-2-4-16(15)5-3-14/h6H,2-5H2,1H3,(H,11,12,13).
What are the key properties of 5-chloro-N-methyl-4-(1-oxo-1,4-thiazinan-4-yl)pyrimidin-2-amine?
5-chloro-N-methyl-4-(1-oxo-1,4-thiazinan-4-yl)pyrimidin-2-amine has a molecular weight of 260.75 g/mol, XLogP of 0.74, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-methyl-4-(1-oxo-1,4-thiazinan-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 80804460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).