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

C23H28N8O2S — CID 3061023

IUPAC4-[8-[benzyl(methyl)amino]-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]piperazine-1-carbaldehyde
SMILESCN(Cc1ccccc1)c1ncnc2c(N3CCS(=O)CC3)nc(N3CCN(C=O)CC3)nc12
InChIInChI=1S/C23H28N8O2S/c1-28(15-18-5-3-2-4-6-18)21-20-19(24-16-25-21)22(30-11-13-34(33)14-12-30)27-23(26-20)31-9-7-29(17-32)8-10-31/h2-6,16-17H,7-15H2,1H3
InChIKeyJDYRQZMSPXCPGY-UHFFFAOYSA-N
MW480.60 g/mol
LogP0.90
Rot. Bonds6

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

4-[8-[benzyl(methyl)amino]-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]piperazine-1-carbaldehyde (PubChem CID 3061023) has the molecular formula C23H28N8O2S and a molecular weight of 480.60 g/mol. Its IUPAC name is 4-[8-[benzyl(methyl)amino]-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[8-[benzyl(methyl)amino]-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]piperazine-1-carbaldehyde
PubChem CID3061023
Molecular FormulaC23H28N8O2S
Molecular Weight480.60 g/mol
Exact Mass480.21
IUPAC Name4-[8-[benzyl(methyl)amino]-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]piperazine-1-carbaldehyde
SMILESCN(Cc1ccccc1)c1ncnc2c(N3CCS(=O)CC3)nc(N3CCN(C=O)CC3)nc12
InChIInChI=1S/C23H28N8O2S/c1-28(15-18-5-3-2-4-6-18)21-20-19(24-16-25-21)22(30-11-13-34(33)14-12-30)27-23(26-20)31-9-7-29(17-32)8-10-31/h2-6,16-17H,7-15H2,1H3
InChIKeyJDYRQZMSPXCPGY-UHFFFAOYSA-N
XLogP0.90
TPSA98.66 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.60
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[8-[benzyl(methyl)amino]-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[8-[benzyl(methyl)amino]-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]piperazine-1-carbaldehyde (CID 3061023) is 4-[8-[benzyl(methyl)amino]-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-[benzyl(methyl)amino]-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[8-[benzyl(methyl)amino]-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]piperazine-1-carbaldehyde is CN(Cc1ccccc1)c1ncnc2c(N3CCS(=O)CC3)nc(N3CCN(C=O)CC3)nc12.
What is the InChIKey of 4-[8-[benzyl(methyl)amino]-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]piperazine-1-carbaldehyde?
The InChIKey is JDYRQZMSPXCPGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N8O2S/c1-28(15-18-5-3-2-4-6-18)21-20-19(24-16-25-21)22(30-11-13-34(33)14-12-30)27-23(26-20)31-9-7-29(17-32)8-10-31/h2-6,16-17H,7-15H2,1H3.
What are the key properties of 4-[8-[benzyl(methyl)amino]-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]piperazine-1-carbaldehyde?
4-[8-[benzyl(methyl)amino]-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]piperazine-1-carbaldehyde has a molecular weight of 480.60 g/mol, XLogP of 0.90, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[benzyl(methyl)amino]-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]piperazine-1-carbaldehyde is sourced from PubChem (CID 3061023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).