4-[8-benzylsulfanyl-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]piperazine-1-carbaldehyde

C22H25N7O2S2 — CID 3060130

IUPAC4-[8-benzylsulfanyl-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(c2nc(N3CCS(=O)CC3)c3ncnc(SCc4ccccc4)c3n2)CC1
InChIInChI=1S/C22H25N7O2S2/c30-16-27-6-8-29(9-7-27)22-25-19-18(20(26-22)28-10-12-33(31)13-11-28)23-15-24-21(19)32-14-17-4-2-1-3-5-17/h1-5,15-16H,6-14H2
InChIKeyGXEORDVOKOIELR-UHFFFAOYSA-N
MW483.62 g/mol
LogP1.56
Rot. Bonds6

About 4-[8-benzylsulfanyl-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]piperazine-1-carbaldehyde

4-[8-benzylsulfanyl-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]piperazine-1-carbaldehyde (PubChem CID 3060130) has the molecular formula C22H25N7O2S2 and a molecular weight of 483.62 g/mol. Its IUPAC name is 4-[8-benzylsulfanyl-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[8-benzylsulfanyl-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]piperazine-1-carbaldehyde
PubChem CID3060130
Molecular FormulaC22H25N7O2S2
Molecular Weight483.62 g/mol
Exact Mass483.15
IUPAC Name4-[8-benzylsulfanyl-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(c2nc(N3CCS(=O)CC3)c3ncnc(SCc4ccccc4)c3n2)CC1
InChIInChI=1S/C22H25N7O2S2/c30-16-27-6-8-29(9-7-27)22-25-19-18(20(26-22)28-10-12-33(31)13-11-28)23-15-24-21(19)32-14-17-4-2-1-3-5-17/h1-5,15-16H,6-14H2
InChIKeyGXEORDVOKOIELR-UHFFFAOYSA-N
XLogP1.56
TPSA95.42 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.62
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 4-[8-benzylsulfanyl-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]piperazine-1-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[8-benzylsulfanyl-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[8-benzylsulfanyl-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]piperazine-1-carbaldehyde (CID 3060130) is 4-[8-benzylsulfanyl-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[8-benzylsulfanyl-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[8-benzylsulfanyl-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]piperazine-1-carbaldehyde is O=CN1CCN(c2nc(N3CCS(=O)CC3)c3ncnc(SCc4ccccc4)c3n2)CC1.
What is the InChIKey of 4-[8-benzylsulfanyl-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]piperazine-1-carbaldehyde?
The InChIKey is GXEORDVOKOIELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O2S2/c30-16-27-6-8-29(9-7-27)22-25-19-18(20(26-22)28-10-12-33(31)13-11-28)23-15-24-21(19)32-14-17-4-2-1-3-5-17/h1-5,15-16H,6-14H2.
What are the key properties of 4-[8-benzylsulfanyl-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]piperazine-1-carbaldehyde?
4-[8-benzylsulfanyl-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]piperazine-1-carbaldehyde has a molecular weight of 483.62 g/mol, XLogP of 1.56, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-benzylsulfanyl-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]piperazine-1-carbaldehyde is sourced from PubChem (CID 3060130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).