N-benzyl-N-methyl-4-(1-oxo-1,4-thiazinan-4-yl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-8-amine

C22H28N8OS — CID 3061030

IUPACN-benzyl-N-methyl-4-(1-oxo-1,4-thiazinan-4-yl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-8-amine
SMILESCN(Cc1ccccc1)c1ncnc2c(N3CCS(=O)CC3)nc(N3CCNCC3)nc12
InChIInChI=1S/C22H28N8OS/c1-28(15-17-5-3-2-4-6-17)20-19-18(24-16-25-20)21(29-11-13-32(31)14-12-29)27-22(26-19)30-9-7-23-8-10-30/h2-6,16,23H,7-15H2,1H3
InChIKeyXQZMYQNZMUBCRQ-UHFFFAOYSA-N
MW452.59 g/mol
LogP1.03
Rot. Bonds5

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

N-benzyl-N-methyl-4-(1-oxo-1,4-thiazinan-4-yl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-8-amine (PubChem CID 3061030) has the molecular formula C22H28N8OS and a molecular weight of 452.59 g/mol. Its IUPAC name is N-benzyl-N-methyl-4-(1-oxo-1,4-thiazinan-4-yl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-8-amine.

Molecular Properties

Compound NameN-benzyl-N-methyl-4-(1-oxo-1,4-thiazinan-4-yl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-8-amine
PubChem CID3061030
Molecular FormulaC22H28N8OS
Molecular Weight452.59 g/mol
Exact Mass452.21
IUPAC NameN-benzyl-N-methyl-4-(1-oxo-1,4-thiazinan-4-yl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-8-amine
SMILESCN(Cc1ccccc1)c1ncnc2c(N3CCS(=O)CC3)nc(N3CCNCC3)nc12
InChIInChI=1S/C22H28N8OS/c1-28(15-17-5-3-2-4-6-17)20-19-18(24-16-25-20)21(29-11-13-32(31)14-12-29)27-22(26-19)30-9-7-23-8-10-30/h2-6,16,23H,7-15H2,1H3
InChIKeyXQZMYQNZMUBCRQ-UHFFFAOYSA-N
XLogP1.03
TPSA90.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.59
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-methyl-4-(1-oxo-1,4-thiazinan-4-yl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-8-amine?
The IUPAC name of N-benzyl-N-methyl-4-(1-oxo-1,4-thiazinan-4-yl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-8-amine (CID 3061030) is N-benzyl-N-methyl-4-(1-oxo-1,4-thiazinan-4-yl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-8-amine.
What is the SMILES notation for N-benzyl-N-methyl-4-(1-oxo-1,4-thiazinan-4-yl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-8-amine?
The canonical SMILES for N-benzyl-N-methyl-4-(1-oxo-1,4-thiazinan-4-yl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-8-amine is CN(Cc1ccccc1)c1ncnc2c(N3CCS(=O)CC3)nc(N3CCNCC3)nc12.
What is the InChIKey of N-benzyl-N-methyl-4-(1-oxo-1,4-thiazinan-4-yl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-8-amine?
The InChIKey is XQZMYQNZMUBCRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N8OS/c1-28(15-17-5-3-2-4-6-17)20-19-18(24-16-25-20)21(29-11-13-32(31)14-12-29)27-22(26-19)30-9-7-23-8-10-30/h2-6,16,23H,7-15H2,1H3.
What are the key properties of N-benzyl-N-methyl-4-(1-oxo-1,4-thiazinan-4-yl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-8-amine?
N-benzyl-N-methyl-4-(1-oxo-1,4-thiazinan-4-yl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-8-amine has a molecular weight of 452.59 g/mol, XLogP of 1.03, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-methyl-4-(1-oxo-1,4-thiazinan-4-yl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-8-amine is sourced from PubChem (CID 3061030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).