(4R)-8-[5-(2,3-dichlorophenyl)sulfanyl-6-imino-1-methanimidoylpyrimidin-2-yl]-8-azaspiro[4.5]decan-4-amine

C20H24Cl2N6S — CID 139427669

IUPAC(4R)-8-[5-(2,3-dichlorophenyl)sulfanyl-6-imino-1-methanimidoylpyrimidin-2-yl]-8-azaspiro[4.5]decan-4-amine
SMILES[H]/N=C/n1c(N2CCC3(CCC[C@H]3N)CC2)ncc(Sc2cccc(Cl)c2Cl)/c1=N\[H]
InChIInChI=1S/C20H24Cl2N6S/c21-13-3-1-4-14(17(13)22)29-15-11-26-19(28(12-23)18(15)25)27-9-7-20(8-10-27)6-2-5-16(20)24/h1,3-4,11-12,16,23,25H,2,5-10,24H2/b23-12+,25-18+/t16-/m1/s1
InChIKeyAZCJQUISUBAIAM-LJSNVXIUSA-N
MW451.43 g/mol
LogP4.37
Rot. Bonds4

About (4R)-8-[5-(2,3-dichlorophenyl)sulfanyl-6-imino-1-methanimidoylpyrimidin-2-yl]-8-azaspiro[4.5]decan-4-amine

(4R)-8-[5-(2,3-dichlorophenyl)sulfanyl-6-imino-1-methanimidoylpyrimidin-2-yl]-8-azaspiro[4.5]decan-4-amine (PubChem CID 139427669) has the molecular formula C20H24Cl2N6S and a molecular weight of 451.43 g/mol. Its IUPAC name is (4R)-8-[5-(2,3-dichlorophenyl)sulfanyl-6-imino-1-methanimidoylpyrimidin-2-yl]-8-azaspiro[4.5]decan-4-amine.

Molecular Properties

Compound Name(4R)-8-[5-(2,3-dichlorophenyl)sulfanyl-6-imino-1-methanimidoylpyrimidin-2-yl]-8-azaspiro[4.5]decan-4-amine
PubChem CID139427669
Molecular FormulaC20H24Cl2N6S
Molecular Weight451.43 g/mol
Exact Mass450.12
IUPAC Name(4R)-8-[5-(2,3-dichlorophenyl)sulfanyl-6-imino-1-methanimidoylpyrimidin-2-yl]-8-azaspiro[4.5]decan-4-amine
SMILES[H]/N=C/n1c(N2CCC3(CCC[C@H]3N)CC2)ncc(Sc2cccc(Cl)c2Cl)/c1=N\[H]
InChIInChI=1S/C20H24Cl2N6S/c21-13-3-1-4-14(17(13)22)29-15-11-26-19(28(12-23)18(15)25)27-9-7-20(8-10-27)6-2-5-16(20)24/h1,3-4,11-12,16,23,25H,2,5-10,24H2/b23-12+,25-18+/t16-/m1/s1
InChIKeyAZCJQUISUBAIAM-LJSNVXIUSA-N
XLogP4.37
TPSA94.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.43
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(11R)-3-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-azaspiro[5.5]undecan-11-amine
CID 151600041
(4R)-8-[8-(2,6-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine
CID 139427633
(4R)-8-[6-(2,3-dichlorophenyl)sulfanylpyrido[2,3-b]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine
CID 146485729
8-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-a]pyrazin-5-yl]-8-azaspiro[4.5]decan-4-amine
CID 164743569
(4R)-8-[6-(aminomethyl)-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine
CID 134182847
(4R)-8-[5-(2,3-dichlorophenyl)sulfanyl-6-phenylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine;methane
CID 159089252
(4R)-8-[8-(2,3-dichlorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine
CID 139427222
8-[8-(3-chloropyridazin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine
CID 175751480
(4S)-8-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 139427459
(3S,4S)-8-[5-(2,3-dichlorophenyl)-6-imino-1-methanimidoyl-4-methylpyrimidin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 146482796
(1S)-1'-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine
CID 146466979
tert-butyl N-[[1-[5-(2,3-dichlorophenyl)sulfanyl-1-ethanimidoyl-6-iminopyrimidin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate
CID 146482518

Frequently Asked Questions

What is the IUPAC name of (4R)-8-[5-(2,3-dichlorophenyl)sulfanyl-6-imino-1-methanimidoylpyrimidin-2-yl]-8-azaspiro[4.5]decan-4-amine?
The IUPAC name of (4R)-8-[5-(2,3-dichlorophenyl)sulfanyl-6-imino-1-methanimidoylpyrimidin-2-yl]-8-azaspiro[4.5]decan-4-amine (CID 139427669) is (4R)-8-[5-(2,3-dichlorophenyl)sulfanyl-6-imino-1-methanimidoylpyrimidin-2-yl]-8-azaspiro[4.5]decan-4-amine.
What is the SMILES notation for (4R)-8-[5-(2,3-dichlorophenyl)sulfanyl-6-imino-1-methanimidoylpyrimidin-2-yl]-8-azaspiro[4.5]decan-4-amine?
The canonical SMILES for (4R)-8-[5-(2,3-dichlorophenyl)sulfanyl-6-imino-1-methanimidoylpyrimidin-2-yl]-8-azaspiro[4.5]decan-4-amine is [H]/N=C/n1c(N2CCC3(CCC[C@H]3N)CC2)ncc(Sc2cccc(Cl)c2Cl)/c1=N\[H].
What is the InChIKey of (4R)-8-[5-(2,3-dichlorophenyl)sulfanyl-6-imino-1-methanimidoylpyrimidin-2-yl]-8-azaspiro[4.5]decan-4-amine?
The InChIKey is AZCJQUISUBAIAM-LJSNVXIUSA-N. The full InChI is InChI=1S/C20H24Cl2N6S/c21-13-3-1-4-14(17(13)22)29-15-11-26-19(28(12-23)18(15)25)27-9-7-20(8-10-27)6-2-5-16(20)24/h1,3-4,11-12,16,23,25H,2,5-10,24H2/b23-12+,25-18+/t16-/m1/s1.
What are the key properties of (4R)-8-[5-(2,3-dichlorophenyl)sulfanyl-6-imino-1-methanimidoylpyrimidin-2-yl]-8-azaspiro[4.5]decan-4-amine?
(4R)-8-[5-(2,3-dichlorophenyl)sulfanyl-6-imino-1-methanimidoylpyrimidin-2-yl]-8-azaspiro[4.5]decan-4-amine has a molecular weight of 451.43 g/mol, XLogP of 4.37, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-8-[5-(2,3-dichlorophenyl)sulfanyl-6-imino-1-methanimidoylpyrimidin-2-yl]-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 139427669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).