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

C13H17ClN6OS — CID 12817002

IUPAC2-chloro-4-(1-oxo-1,4-thiazinan-4-yl)-N-propan-2-ylpyrimido[5,4-d]pyrimidin-8-amine
SMILESCC(C)Nc1ncnc2c(N3CCS(=O)CC3)nc(Cl)nc12
InChIInChI=1S/C13H17ClN6OS/c1-8(2)17-11-9-10(15-7-16-11)12(19-13(14)18-9)20-3-5-22(21)6-4-20/h7-8H,3-6H2,1-2H3,(H,15,16,17)
InChIKeySKRDSSPYXAQLBL-UHFFFAOYSA-N
MW340.84 g/mol
LogP1.46
Rot. Bonds3

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

2-chloro-4-(1-oxo-1,4-thiazinan-4-yl)-N-propan-2-ylpyrimido[5,4-d]pyrimidin-8-amine (PubChem CID 12817002) has the molecular formula C13H17ClN6OS and a molecular weight of 340.84 g/mol. Its IUPAC name is 2-chloro-4-(1-oxo-1,4-thiazinan-4-yl)-N-propan-2-ylpyrimido[5,4-d]pyrimidin-8-amine.

Molecular Properties

Compound Name2-chloro-4-(1-oxo-1,4-thiazinan-4-yl)-N-propan-2-ylpyrimido[5,4-d]pyrimidin-8-amine
PubChem CID12817002
Molecular FormulaC13H17ClN6OS
Molecular Weight340.84 g/mol
Exact Mass340.09
IUPAC Name2-chloro-4-(1-oxo-1,4-thiazinan-4-yl)-N-propan-2-ylpyrimido[5,4-d]pyrimidin-8-amine
SMILESCC(C)Nc1ncnc2c(N3CCS(=O)CC3)nc(Cl)nc12
InChIInChI=1S/C13H17ClN6OS/c1-8(2)17-11-9-10(15-7-16-11)12(19-13(14)18-9)20-3-5-22(21)6-4-20/h7-8H,3-6H2,1-2H3,(H,15,16,17)
InChIKeySKRDSSPYXAQLBL-UHFFFAOYSA-N
XLogP1.46
TPSA83.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.84
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(1-oxo-1,4-thiazinan-4-yl)-N-propan-2-ylpyrimido[5,4-d]pyrimidin-8-amine?
The IUPAC name of 2-chloro-4-(1-oxo-1,4-thiazinan-4-yl)-N-propan-2-ylpyrimido[5,4-d]pyrimidin-8-amine (CID 12817002) is 2-chloro-4-(1-oxo-1,4-thiazinan-4-yl)-N-propan-2-ylpyrimido[5,4-d]pyrimidin-8-amine.
What is the SMILES notation for 2-chloro-4-(1-oxo-1,4-thiazinan-4-yl)-N-propan-2-ylpyrimido[5,4-d]pyrimidin-8-amine?
The canonical SMILES for 2-chloro-4-(1-oxo-1,4-thiazinan-4-yl)-N-propan-2-ylpyrimido[5,4-d]pyrimidin-8-amine is CC(C)Nc1ncnc2c(N3CCS(=O)CC3)nc(Cl)nc12.
What is the InChIKey of 2-chloro-4-(1-oxo-1,4-thiazinan-4-yl)-N-propan-2-ylpyrimido[5,4-d]pyrimidin-8-amine?
The InChIKey is SKRDSSPYXAQLBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN6OS/c1-8(2)17-11-9-10(15-7-16-11)12(19-13(14)18-9)20-3-5-22(21)6-4-20/h7-8H,3-6H2,1-2H3,(H,15,16,17).
What are the key properties of 2-chloro-4-(1-oxo-1,4-thiazinan-4-yl)-N-propan-2-ylpyrimido[5,4-d]pyrimidin-8-amine?
2-chloro-4-(1-oxo-1,4-thiazinan-4-yl)-N-propan-2-ylpyrimido[5,4-d]pyrimidin-8-amine has a molecular weight of 340.84 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(1-oxo-1,4-thiazinan-4-yl)-N-propan-2-ylpyrimido[5,4-d]pyrimidin-8-amine is sourced from PubChem (CID 12817002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).