4-[8-[(2,4-dichlorophenyl)methylsulfanyl]-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-4-yl]morpholine

C21H23Cl2N7OS — CID 3060127

IUPAC4-[8-[(2,4-dichlorophenyl)methylsulfanyl]-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-4-yl]morpholine
SMILESClc1ccc(CSc2ncnc3c(N4CCOCC4)nc(N4CCNCC4)nc23)c(Cl)c1
InChIInChI=1S/C21H23Cl2N7OS/c22-15-2-1-14(16(23)11-15)12-32-20-18-17(25-13-26-20)19(29-7-9-31-10-8-29)28-21(27-18)30-5-3-24-4-6-30/h1-2,11,13,24H,3-10,12H2
InChIKeyNCNOQHYSQOHLSU-UHFFFAOYSA-N
MW492.44 g/mol
LogP3.27
Rot. Bonds5

About 4-[8-[(2,4-dichlorophenyl)methylsulfanyl]-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-4-yl]morpholine

4-[8-[(2,4-dichlorophenyl)methylsulfanyl]-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-4-yl]morpholine (PubChem CID 3060127) has the molecular formula C21H23Cl2N7OS and a molecular weight of 492.44 g/mol. Its IUPAC name is 4-[8-[(2,4-dichlorophenyl)methylsulfanyl]-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-4-yl]morpholine.

Molecular Properties

Compound Name4-[8-[(2,4-dichlorophenyl)methylsulfanyl]-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-4-yl]morpholine
PubChem CID3060127
Molecular FormulaC21H23Cl2N7OS
Molecular Weight492.44 g/mol
Exact Mass491.11
IUPAC Name4-[8-[(2,4-dichlorophenyl)methylsulfanyl]-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-4-yl]morpholine
SMILESClc1ccc(CSc2ncnc3c(N4CCOCC4)nc(N4CCNCC4)nc23)c(Cl)c1
InChIInChI=1S/C21H23Cl2N7OS/c22-15-2-1-14(16(23)11-15)12-32-20-18-17(25-13-26-20)19(29-7-9-31-10-8-29)28-21(27-18)30-5-3-24-4-6-30/h1-2,11,13,24H,3-10,12H2
InChIKeyNCNOQHYSQOHLSU-UHFFFAOYSA-N
XLogP3.27
TPSA79.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.44
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[8-[(2,4-dichlorophenyl)methylsulfanyl]-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-4-yl]morpholine with MolForge

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Related Compounds

RX-RA 69
CID 132466
RX-RA 85
CID 3036794
Pyrimido(5,4-d)pyrimidine, 8-((phenylmethyl)thio)-2-(1-piperazinyl)-4-(4-thiomorpholinyl)-, S-oxide
CID 3060110
4-[2-Chloro-8-[(4-fluorophenyl)methylsulfanyl]pyrimido[5,4-d]pyrimidin-4-yl]morpholine
CID 20150127
2-Chloro-8-(3-fluorobenzyl-thio)-4-morpholino-pyrimido-[5,4-d]-pyrimidine
CID 20150173
4-[2-Piperazin-1-yl-8-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimido[5,4-d]pyrimidin-4-yl]morpholine
CID 20150174
4-[8-[(4-Fluorophenyl)methylsulfanyl]-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-4-yl]morpholine
CID 20150207
8-(2-Fluorobenzyl-thio)-4-morpholino-2-piperazino-pyrimido-[5,4-d]-pyrimidine
CID 20150210
8-(3-Fluorobenzyl-thio)-4-morpholino-2-piperazino-pyrimido-[5,4-d]-pyrimidine
CID 20150228
8-(4-Fluorophenyl-thio)-4-morpholino-2-piperazino-pyrimido-[5,4-d]-pyrimidine
CID 20150233
2-Chloro-8-(2-fluorobenzyl-thio)-4-morpholino-pyrimido-[5,4-d]-pyrimidine
CID 20150237
4-[2-Chloro-8-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimido[5,4-d]pyrimidin-4-yl]morpholine
CID 20150245

Frequently Asked Questions

What is the IUPAC name of 4-[8-[(2,4-dichlorophenyl)methylsulfanyl]-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-4-yl]morpholine?
The IUPAC name of 4-[8-[(2,4-dichlorophenyl)methylsulfanyl]-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-4-yl]morpholine (CID 3060127) is 4-[8-[(2,4-dichlorophenyl)methylsulfanyl]-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-4-yl]morpholine.
What is the SMILES notation for 4-[8-[(2,4-dichlorophenyl)methylsulfanyl]-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-4-yl]morpholine?
The canonical SMILES for 4-[8-[(2,4-dichlorophenyl)methylsulfanyl]-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-4-yl]morpholine is Clc1ccc(CSc2ncnc3c(N4CCOCC4)nc(N4CCNCC4)nc23)c(Cl)c1.
What is the InChIKey of 4-[8-[(2,4-dichlorophenyl)methylsulfanyl]-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-4-yl]morpholine?
The InChIKey is NCNOQHYSQOHLSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2N7OS/c22-15-2-1-14(16(23)11-15)12-32-20-18-17(25-13-26-20)19(29-7-9-31-10-8-29)28-21(27-18)30-5-3-24-4-6-30/h1-2,11,13,24H,3-10,12H2.
What are the key properties of 4-[8-[(2,4-dichlorophenyl)methylsulfanyl]-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-4-yl]morpholine?
4-[8-[(2,4-dichlorophenyl)methylsulfanyl]-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-4-yl]morpholine has a molecular weight of 492.44 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[(2,4-dichlorophenyl)methylsulfanyl]-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-4-yl]morpholine is sourced from PubChem (CID 3060127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).