[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

C24H34Cl2N8O2S2 — CID 44594806

IUPAC[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
SMILESCSc1nc(Cl)c(C[O-])c(N2CC[N+]3(CC2)CC[N+]2(CCN(c4nc(SC)nc(Cl)c4C[O-])CC2)CC3)n1
InChIInChI=1S/C24H34Cl2N8O2S2/c1-37-23-27-19(25)17(15-35)21(29-23)31-3-7-33(8-4-31)11-13-34(14-12-33)9-5-32(6-10-34)22-18(16-36)20(26)28-24(30-22)38-2/h3-16H2,1-2H3
InChIKeyNCNNZYUSWCPRLB-UHFFFAOYSA-N
MW601.63 g/mol
LogP0.73
Rot. Bonds6

About [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

[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 (PubChem CID 44594806) has the molecular formula C24H34Cl2N8O2S2 and a molecular weight of 601.63 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID44594806
Molecular FormulaC24H34Cl2N8O2S2
Molecular Weight601.63 g/mol
Exact Mass600.16
IUPAC Name[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
SMILESCSc1nc(Cl)c(C[O-])c(N2CC[N+]3(CC2)CC[N+]2(CCN(c4nc(SC)nc(Cl)c4C[O-])CC2)CC3)n1
InChIInChI=1S/C24H34Cl2N8O2S2/c1-37-23-27-19(25)17(15-35)21(29-23)31-3-7-33(8-4-31)11-13-34(14-12-33)9-5-32(6-10-34)22-18(16-36)20(26)28-24(30-22)38-2/h3-16H2,1-2H3
InChIKeyNCNNZYUSWCPRLB-UHFFFAOYSA-N
XLogP0.73
TPSA104.16 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.63
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [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 with MolForge

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Related Compounds

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
4-(4,6-dichloro-2-methylsulfanylpyrimidin-5-yl)morpholine
CID 102286122
6-chloro-5-ethyl-2-methylsulfanylpyrimidin-4-amine
CID 71303951
(4-chloro-6-methyl-2-methylsulfanylpyrimidin-5-yl)methanol
CID 88942303
4-chloro-6-(6-hydroxy-1,4-oxazepan-4-yl)-2-methylsulfanylpyrimidine-5-carbonitrile
CID 176675076
4,6-dichloro-5-methoxy-2-methylsulfanylpyrimidine
CID 15003627
(10R)-6-chloro-4-methylsulfanyl-1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene
CID 134265666
4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carbaldehyde
CID 100514912
(4-chloro-6-methoxy-2-methylsulfanylpyrimidin-5-yl)methanol
CID 130899452
4-chloro-7-(3,3-difluorocyclobutyl)-2-methylsulfanyl-5,6-dihydropyrrolo[2,3-d]pyrimidine
CID 118436174
4-[6-chloro-2-[4-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenoxy]phenyl]-5-methylsulfanylpyrimidin-4-yl]morpholine
CID 142765183
2-[4-chloro-2-methylsulfanyl-6-(propan-2-ylamino)pyrimidin-5-yl]acetaldehyde
CID 101246015

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CSc1nc(Cl)c(C[O-])c(N2CC[N+]3(CC2)CC[N+]2(CCN(c4nc(SC)nc(Cl)c4C[O-])CC2)CC3)n1.
What is the InChIKey of [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?
The InChIKey is NCNNZYUSWCPRLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34Cl2N8O2S2/c1-37-23-27-19(25)17(15-35)21(29-23)31-3-7-33(8-4-31)11-13-34(14-12-33)9-5-32(6-10-34)22-18(16-36)20(26)28-24(30-22)38-2/h3-16H2,1-2H3.
What are the key properties of [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?
[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 has a molecular weight of 601.63 g/mol, XLogP of 0.73, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 44594806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).