5-[4-amino-6-[1-(sulfinatoamino)ethenyl]pyrimidin-2-yl]sulfanyl-4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidine

C17H23N8O4S2- — CID 146540887

IUPAC5-[4-amino-6-[1-(sulfinatoamino)ethenyl]pyrimidin-2-yl]sulfanyl-4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidine
SMILESC=C(NS(=O)[O-])c1cc(N)nc(Sc2c(OC)nc(N3CCN(C)CC3)nc2OC)n1
InChIInChI=1S/C17H24N8O4S2/c1-10(23-31(26)27)11-9-12(18)20-17(19-11)30-13-14(28-3)21-16(22-15(13)29-4)25-7-5-24(2)6-8-25/h9,23H,1,5-8H2,2-4H3,(H,26,27)(H2,18,19,20)/p-1
InChIKeyBXYJRMCBKZPVMT-UHFFFAOYSA-M
MW467.56 g/mol
LogP0.12
Rot. Bonds8

About 5-[4-amino-6-[1-(sulfinatoamino)ethenyl]pyrimidin-2-yl]sulfanyl-4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidine

5-[4-amino-6-[1-(sulfinatoamino)ethenyl]pyrimidin-2-yl]sulfanyl-4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidine (PubChem CID 146540887) has the molecular formula C17H23N8O4S2- and a molecular weight of 467.56 g/mol. Its IUPAC name is 5-[4-amino-6-[1-(sulfinatoamino)ethenyl]pyrimidin-2-yl]sulfanyl-4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidine.

Molecular Properties

Compound Name5-[4-amino-6-[1-(sulfinatoamino)ethenyl]pyrimidin-2-yl]sulfanyl-4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidine
PubChem CID146540887
Molecular FormulaC17H23N8O4S2-
Molecular Weight467.56 g/mol
Exact Mass467.13
IUPAC Name5-[4-amino-6-[1-(sulfinatoamino)ethenyl]pyrimidin-2-yl]sulfanyl-4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidine
SMILESC=C(NS(=O)[O-])c1cc(N)nc(Sc2c(OC)nc(N3CCN(C)CC3)nc2OC)n1
InChIInChI=1S/C17H24N8O4S2/c1-10(23-31(26)27)11-9-12(18)20-17(19-11)30-13-14(28-3)21-16(22-15(13)29-4)25-7-5-24(2)6-8-25/h9,23H,1,5-8H2,2-4H3,(H,26,27)(H2,18,19,20)/p-1
InChIKeyBXYJRMCBKZPVMT-UHFFFAOYSA-M
XLogP0.12
TPSA154.68 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.56
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-amino-6-[1-(sulfinatoamino)ethenyl]pyrimidin-2-yl]sulfanyl-4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidine?
The IUPAC name of 5-[4-amino-6-[1-(sulfinatoamino)ethenyl]pyrimidin-2-yl]sulfanyl-4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidine (CID 146540887) is 5-[4-amino-6-[1-(sulfinatoamino)ethenyl]pyrimidin-2-yl]sulfanyl-4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidine.
What is the SMILES notation for 5-[4-amino-6-[1-(sulfinatoamino)ethenyl]pyrimidin-2-yl]sulfanyl-4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidine?
The canonical SMILES for 5-[4-amino-6-[1-(sulfinatoamino)ethenyl]pyrimidin-2-yl]sulfanyl-4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidine is C=C(NS(=O)[O-])c1cc(N)nc(Sc2c(OC)nc(N3CCN(C)CC3)nc2OC)n1.
What is the InChIKey of 5-[4-amino-6-[1-(sulfinatoamino)ethenyl]pyrimidin-2-yl]sulfanyl-4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidine?
The InChIKey is BXYJRMCBKZPVMT-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H24N8O4S2/c1-10(23-31(26)27)11-9-12(18)20-17(19-11)30-13-14(28-3)21-16(22-15(13)29-4)25-7-5-24(2)6-8-25/h9,23H,1,5-8H2,2-4H3,(H,26,27)(H2,18,19,20)/p-1.
What are the key properties of 5-[4-amino-6-[1-(sulfinatoamino)ethenyl]pyrimidin-2-yl]sulfanyl-4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidine?
5-[4-amino-6-[1-(sulfinatoamino)ethenyl]pyrimidin-2-yl]sulfanyl-4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidine has a molecular weight of 467.56 g/mol, XLogP of 0.12, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-amino-6-[1-(sulfinatoamino)ethenyl]pyrimidin-2-yl]sulfanyl-4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidine is sourced from PubChem (CID 146540887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).