2-chloro-N-methyl-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine

C11H13ClN6OS — CID 12816998

IUPAC2-chloro-N-methyl-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine
SMILESCNc1ncnc2c(N3CCS(=O)CC3)nc(Cl)nc12
InChIInChI=1S/C11H13ClN6OS/c1-13-9-7-8(14-6-15-9)10(17-11(12)16-7)18-2-4-20(19)5-3-18/h6H,2-5H2,1H3,(H,13,14,15)
InChIKeyCWACFUMTKWWHLX-UHFFFAOYSA-N
MW312.79 g/mol
LogP0.68
Rot. Bonds2

About 2-chloro-N-methyl-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine

2-chloro-N-methyl-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine (PubChem CID 12816998) has the molecular formula C11H13ClN6OS and a molecular weight of 312.79 g/mol. Its IUPAC name is 2-chloro-N-methyl-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine.

Molecular Properties

Compound Name2-chloro-N-methyl-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine
PubChem CID12816998
Molecular FormulaC11H13ClN6OS
Molecular Weight312.79 g/mol
Exact Mass312.06
IUPAC Name2-chloro-N-methyl-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine
SMILESCNc1ncnc2c(N3CCS(=O)CC3)nc(Cl)nc12
InChIInChI=1S/C11H13ClN6OS/c1-13-9-7-8(14-6-15-9)10(17-11(12)16-7)18-2-4-20(19)5-3-18/h6H,2-5H2,1H3,(H,13,14,15)
InChIKeyCWACFUMTKWWHLX-UHFFFAOYSA-N
XLogP0.68
TPSA83.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.79
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-methyl-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine?
The IUPAC name of 2-chloro-N-methyl-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine (CID 12816998) is 2-chloro-N-methyl-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine.
What is the SMILES notation for 2-chloro-N-methyl-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine?
The canonical SMILES for 2-chloro-N-methyl-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine is CNc1ncnc2c(N3CCS(=O)CC3)nc(Cl)nc12.
What is the InChIKey of 2-chloro-N-methyl-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine?
The InChIKey is CWACFUMTKWWHLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN6OS/c1-13-9-7-8(14-6-15-9)10(17-11(12)16-7)18-2-4-20(19)5-3-18/h6H,2-5H2,1H3,(H,13,14,15).
What are the key properties of 2-chloro-N-methyl-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine?
2-chloro-N-methyl-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine has a molecular weight of 312.79 g/mol, XLogP of 0.68, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-methyl-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine is sourced from PubChem (CID 12816998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).