4-chloro-6-[4-[2-[4-(6-chloro-5-formyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]ethyl]piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carbaldehyde

C22H28Cl2N8O2S2 — CID 102049001

IUPAC4-chloro-6-[4-[2-[4-(6-chloro-5-formyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]ethyl]piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carbaldehyde
SMILESCSc1nc(Cl)c(C=O)c(N2CCN(CCN3CCN(c4nc(SC)nc(Cl)c4C=O)CC3)CC2)n1
InChIInChI=1S/C22H28Cl2N8O2S2/c1-35-21-25-17(23)15(13-33)19(27-21)31-9-5-29(6-10-31)3-4-30-7-11-32(12-8-30)20-16(14-34)18(24)26-22(28-20)36-2/h13-14H,3-12H2,1-2H3
InChIKeyNPDYZEYCEHUJKE-UHFFFAOYSA-N
MW571.56 g/mol
LogP2.59
Rot. Bonds9

About 4-chloro-6-[4-[2-[4-(6-chloro-5-formyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]ethyl]piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carbaldehyde

4-chloro-6-[4-[2-[4-(6-chloro-5-formyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]ethyl]piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carbaldehyde (PubChem CID 102049001) has the molecular formula C22H28Cl2N8O2S2 and a molecular weight of 571.56 g/mol. Its IUPAC name is 4-chloro-6-[4-[2-[4-(6-chloro-5-formyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]ethyl]piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-6-[4-[2-[4-(6-chloro-5-formyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]ethyl]piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carbaldehyde
PubChem CID102049001
Molecular FormulaC22H28Cl2N8O2S2
Molecular Weight571.56 g/mol
Exact Mass570.12
IUPAC Name4-chloro-6-[4-[2-[4-(6-chloro-5-formyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]ethyl]piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carbaldehyde
SMILESCSc1nc(Cl)c(C=O)c(N2CCN(CCN3CCN(c4nc(SC)nc(Cl)c4C=O)CC3)CC2)n1
InChIInChI=1S/C22H28Cl2N8O2S2/c1-35-21-25-17(23)15(13-33)19(27-21)31-9-5-29(6-10-31)3-4-30-7-11-32(12-8-30)20-16(14-34)18(24)26-22(28-20)36-2/h13-14H,3-12H2,1-2H3
InChIKeyNPDYZEYCEHUJKE-UHFFFAOYSA-N
XLogP2.59
TPSA98.66 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.56
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-chloro-6-[4-[2-[4-(6-chloro-5-formyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]ethyl]piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carbaldehyde with MolForge

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Related Compounds

4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carbaldehyde
CID 100514912
4-chloro-2-methyl-6-[4-(2-methylpropyl)piperazin-1-yl]pyrimidine-5-carbaldehyde
CID 80733170
4-chloro-2-methyl-6-pyrrolidin-1-ylpyrimidine-5-carbaldehyde
CID 80732052
[4-chloro-6-[12-[6-chloro-2-methylsulfanyl-5-(oxidomethyl)pyrimidin-4-yl]-3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecan-3-yl]-2-methylsulfanylpyrimidin-5-yl]methanolate
CID 44594806
4-chloro-6-(3,4-dimethylpiperazin-1-yl)-2-methylpyrimidine-5-carbaldehyde
CID 80732766
4-[2-(4-fluorophenyl)ethynyl]-2-methylsulfanyl-6-morpholin-4-ylpyrimidine-5-carbaldehyde
CID 25172125
2-ethylsulfanyl-4-morpholin-4-yl-6-pyrrolidin-1-ylpyrimidine-5-carbaldehyde
CID 100514983
4-chloro-2-methyl-6-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)pyrimidine-5-carbaldehyde
CID 114411143
4-(4,6-dichloro-2-methylsulfanylpyrimidin-5-yl)morpholine
CID 102286122
4-chloro-6-(1,1-dioxo-1,4-thiazepan-4-yl)-2-methylpyrimidine-5-carbaldehyde
CID 114083529
4-chloro-6-(3,4-dimethylpyrrolidin-1-yl)-2-methylpyrimidine-5-carbaldehyde
CID 80732678
2-methylsulfanyl-4-morpholin-4-ylpyrimidine-5-carbaldehyde
CID 28905472

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[4-[2-[4-(6-chloro-5-formyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]ethyl]piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carbaldehyde?
The IUPAC name of 4-chloro-6-[4-[2-[4-(6-chloro-5-formyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]ethyl]piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carbaldehyde (CID 102049001) is 4-chloro-6-[4-[2-[4-(6-chloro-5-formyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]ethyl]piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-chloro-6-[4-[2-[4-(6-chloro-5-formyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]ethyl]piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carbaldehyde?
The canonical SMILES for 4-chloro-6-[4-[2-[4-(6-chloro-5-formyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]ethyl]piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carbaldehyde is CSc1nc(Cl)c(C=O)c(N2CCN(CCN3CCN(c4nc(SC)nc(Cl)c4C=O)CC3)CC2)n1.
What is the InChIKey of 4-chloro-6-[4-[2-[4-(6-chloro-5-formyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]ethyl]piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carbaldehyde?
The InChIKey is NPDYZEYCEHUJKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28Cl2N8O2S2/c1-35-21-25-17(23)15(13-33)19(27-21)31-9-5-29(6-10-31)3-4-30-7-11-32(12-8-30)20-16(14-34)18(24)26-22(28-20)36-2/h13-14H,3-12H2,1-2H3.
What are the key properties of 4-chloro-6-[4-[2-[4-(6-chloro-5-formyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]ethyl]piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carbaldehyde?
4-chloro-6-[4-[2-[4-(6-chloro-5-formyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]ethyl]piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carbaldehyde has a molecular weight of 571.56 g/mol, XLogP of 2.59, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[4-[2-[4-(6-chloro-5-formyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]ethyl]piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carbaldehyde is sourced from PubChem (CID 102049001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).