N-[[1,3-ditert-butyl-4-[2-(disulfanyl)propan-2-yl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methyl]methanesulfonamide

C20H37N3O2S3 — CID 130219019

IUPACN-[[1,3-ditert-butyl-4-[2-(disulfanyl)propan-2-yl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methyl]methanesulfonamide
SMILESCC(C)(C)C1=NC(C(C)(C)C)C(C(C)(C)SS)=C2CC(CNS(C)(=O)=O)CN12
InChIInChI=1S/C20H37N3O2S3/c1-18(2,3)16-15(20(7,8)27-26)14-10-13(11-21-28(9,24)25)12-23(14)17(22-16)19(4,5)6/h13,16,21,26H,10-12H2,1-9H3
InChIKeyVYQFOPDVQUQHQE-UHFFFAOYSA-N
MW447.74 g/mol
LogP4.34
Rot. Bonds5

About N-[[1,3-ditert-butyl-4-[2-(disulfanyl)propan-2-yl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methyl]methanesulfonamide

N-[[1,3-ditert-butyl-4-[2-(disulfanyl)propan-2-yl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methyl]methanesulfonamide (PubChem CID 130219019) has the molecular formula C20H37N3O2S3 and a molecular weight of 447.74 g/mol. Its IUPAC name is N-[[1,3-ditert-butyl-4-[2-(disulfanyl)propan-2-yl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[1,3-ditert-butyl-4-[2-(disulfanyl)propan-2-yl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methyl]methanesulfonamide
PubChem CID130219019
Molecular FormulaC20H37N3O2S3
Molecular Weight447.74 g/mol
Exact Mass447.20
IUPAC NameN-[[1,3-ditert-butyl-4-[2-(disulfanyl)propan-2-yl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methyl]methanesulfonamide
SMILESCC(C)(C)C1=NC(C(C)(C)C)C(C(C)(C)SS)=C2CC(CNS(C)(=O)=O)CN12
InChIInChI=1S/C20H37N3O2S3/c1-18(2,3)16-15(20(7,8)27-26)14-10-13(11-21-28(9,24)25)12-23(14)17(22-16)19(4,5)6/h13,16,21,26H,10-12H2,1-9H3
InChIKeyVYQFOPDVQUQHQE-UHFFFAOYSA-N
XLogP4.34
TPSA61.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.74
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-N-(1,3,4-tritert-butyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl)cyclobutane-1-sulfonamide
CID 130208736
N-[[(3S)-1,3,4-trimethyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methyl]methanesulfonamide
CID 130218367
N-methyl-N-[(3S)-1,3,4-tritert-butyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]cyclopropanesulfonamide
CID 130219348
[(3R,6R)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methanol
CID 130208835
6,8,9-tritert-butyl-N-methyl-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-2-sulfonamide
CID 130208780
(3S,6S)-1,4-ditert-butyl-3-methyl-N-(methylsulfamoyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine
CID 130208894
(3S,6R)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine
CID 130208868
N-[[(3R)-1-cyclopentyl-5-oxopyrrolidin-3-yl]methyl]methanesulfonamide
CID 99919595
(3S,6S)-1,4-ditert-butyl-N-(tert-butylsulfamoyl)-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine
CID 130208893
3-(6,8,9-tritert-butyl-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidin-2-yl)propanoic acid
CID 130208797
N-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]methanesulfonamide
CID 16919630
N-[(3S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-hydroxycyclobutane-1-sulfonamide
CID 130208929

Frequently Asked Questions

What is the IUPAC name of N-[[1,3-ditert-butyl-4-[2-(disulfanyl)propan-2-yl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[1,3-ditert-butyl-4-[2-(disulfanyl)propan-2-yl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methyl]methanesulfonamide (CID 130219019) is N-[[1,3-ditert-butyl-4-[2-(disulfanyl)propan-2-yl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[1,3-ditert-butyl-4-[2-(disulfanyl)propan-2-yl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[1,3-ditert-butyl-4-[2-(disulfanyl)propan-2-yl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methyl]methanesulfonamide is CC(C)(C)C1=NC(C(C)(C)C)C(C(C)(C)SS)=C2CC(CNS(C)(=O)=O)CN12.
What is the InChIKey of N-[[1,3-ditert-butyl-4-[2-(disulfanyl)propan-2-yl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methyl]methanesulfonamide?
The InChIKey is VYQFOPDVQUQHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N3O2S3/c1-18(2,3)16-15(20(7,8)27-26)14-10-13(11-21-28(9,24)25)12-23(14)17(22-16)19(4,5)6/h13,16,21,26H,10-12H2,1-9H3.
What are the key properties of N-[[1,3-ditert-butyl-4-[2-(disulfanyl)propan-2-yl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methyl]methanesulfonamide?
N-[[1,3-ditert-butyl-4-[2-(disulfanyl)propan-2-yl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methyl]methanesulfonamide has a molecular weight of 447.74 g/mol, XLogP of 4.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1,3-ditert-butyl-4-[2-(disulfanyl)propan-2-yl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methyl]methanesulfonamide is sourced from PubChem (CID 130219019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).