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

C21H26N8OS — CID 3061031

IUPACN-benzyl-4-(1-oxo-1,4-thiazinan-4-yl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-8-amine
SMILESO=S1CCN(c2nc(N3CCNCC3)nc3c(NCc4ccccc4)ncnc23)CC1
InChIInChI=1S/C21H26N8OS/c30-31-12-10-28(11-13-31)20-18-17(26-21(27-20)29-8-6-22-7-9-29)19(25-15-24-18)23-14-16-4-2-1-3-5-16/h1-5,15,22H,6-14H2,(H,23,24,25)
InChIKeyVHUDRBVSGPPPMR-UHFFFAOYSA-N
MW438.56 g/mol
LogP1.01
Rot. Bonds5

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

N-benzyl-4-(1-oxo-1,4-thiazinan-4-yl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-8-amine (PubChem CID 3061031) has the molecular formula C21H26N8OS and a molecular weight of 438.56 g/mol. Its IUPAC name is N-benzyl-4-(1-oxo-1,4-thiazinan-4-yl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-8-amine.

Molecular Properties

Compound NameN-benzyl-4-(1-oxo-1,4-thiazinan-4-yl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-8-amine
PubChem CID3061031
Molecular FormulaC21H26N8OS
Molecular Weight438.56 g/mol
Exact Mass438.20
IUPAC NameN-benzyl-4-(1-oxo-1,4-thiazinan-4-yl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-8-amine
SMILESO=S1CCN(c2nc(N3CCNCC3)nc3c(NCc4ccccc4)ncnc23)CC1
InChIInChI=1S/C21H26N8OS/c30-31-12-10-28(11-13-31)20-18-17(26-21(27-20)29-8-6-22-7-9-29)19(25-15-24-18)23-14-16-4-2-1-3-5-16/h1-5,15,22H,6-14H2,(H,23,24,25)
InChIKeyVHUDRBVSGPPPMR-UHFFFAOYSA-N
XLogP1.01
TPSA99.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.56
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(1-oxo-1,4-thiazinan-4-yl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-8-amine?
The IUPAC name of N-benzyl-4-(1-oxo-1,4-thiazinan-4-yl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-8-amine (CID 3061031) is N-benzyl-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-4-(1-oxo-1,4-thiazinan-4-yl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-8-amine?
The canonical SMILES for N-benzyl-4-(1-oxo-1,4-thiazinan-4-yl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-8-amine is O=S1CCN(c2nc(N3CCNCC3)nc3c(NCc4ccccc4)ncnc23)CC1.
What is the InChIKey of N-benzyl-4-(1-oxo-1,4-thiazinan-4-yl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-8-amine?
The InChIKey is VHUDRBVSGPPPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N8OS/c30-31-12-10-28(11-13-31)20-18-17(26-21(27-20)29-8-6-22-7-9-29)19(25-15-24-18)23-14-16-4-2-1-3-5-16/h1-5,15,22H,6-14H2,(H,23,24,25).
What are the key properties of N-benzyl-4-(1-oxo-1,4-thiazinan-4-yl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-8-amine?
N-benzyl-4-(1-oxo-1,4-thiazinan-4-yl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-8-amine has a molecular weight of 438.56 g/mol, XLogP of 1.01, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(1-oxo-1,4-thiazinan-4-yl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-8-amine is sourced from PubChem (CID 3061031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).