(3S,6S)-1,4-ditert-butyl-N-(tert-butylsulfamoyl)-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine

C20H38N4O2S — CID 130208893

IUPAC(3S,6S)-1,4-ditert-butyl-N-(tert-butylsulfamoyl)-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine
SMILESC[C@@H]1N=C(C(C)(C)C)N2C[C@@H](NS(=O)(=O)NC(C)(C)C)CC2=C1C(C)(C)C
InChIInChI=1S/C20H38N4O2S/c1-13-16(18(2,3)4)15-11-14(22-27(25,26)23-20(8,9)10)12-24(15)17(21-13)19(5,6)7/h13-14,22-23H,11-12H2,1-10H3/t13-,14-/m0/s1
InChIKeyBUZZAJIFSJEIIK-KBPBESRZSA-N
MW398.62 g/mol
LogP3.43
Rot. Bonds3

About (3S,6S)-1,4-ditert-butyl-N-(tert-butylsulfamoyl)-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine

(3S,6S)-1,4-ditert-butyl-N-(tert-butylsulfamoyl)-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine (PubChem CID 130208893) has the molecular formula C20H38N4O2S and a molecular weight of 398.62 g/mol. Its IUPAC name is (3S,6S)-1,4-ditert-butyl-N-(tert-butylsulfamoyl)-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine.

Molecular Properties

Compound Name(3S,6S)-1,4-ditert-butyl-N-(tert-butylsulfamoyl)-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine
PubChem CID130208893
Molecular FormulaC20H38N4O2S
Molecular Weight398.62 g/mol
Exact Mass398.27
IUPAC Name(3S,6S)-1,4-ditert-butyl-N-(tert-butylsulfamoyl)-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine
SMILESC[C@@H]1N=C(C(C)(C)C)N2C[C@@H](NS(=O)(=O)NC(C)(C)C)CC2=C1C(C)(C)C
InChIInChI=1S/C20H38N4O2S/c1-13-16(18(2,3)4)15-11-14(22-27(25,26)23-20(8,9)10)12-24(15)17(21-13)19(5,6)7/h13-14,22-23H,11-12H2,1-10H3/t13-,14-/m0/s1
InChIKeyBUZZAJIFSJEIIK-KBPBESRZSA-N
XLogP3.43
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.62
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,6S)-1,4-ditert-butyl-N-(tert-butylsulfamoyl)-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine?
The IUPAC name of (3S,6S)-1,4-ditert-butyl-N-(tert-butylsulfamoyl)-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine (CID 130208893) is (3S,6S)-1,4-ditert-butyl-N-(tert-butylsulfamoyl)-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine.
What is the SMILES notation for (3S,6S)-1,4-ditert-butyl-N-(tert-butylsulfamoyl)-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine?
The canonical SMILES for (3S,6S)-1,4-ditert-butyl-N-(tert-butylsulfamoyl)-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine is C[C@@H]1N=C(C(C)(C)C)N2C[C@@H](NS(=O)(=O)NC(C)(C)C)CC2=C1C(C)(C)C.
What is the InChIKey of (3S,6S)-1,4-ditert-butyl-N-(tert-butylsulfamoyl)-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine?
The InChIKey is BUZZAJIFSJEIIK-KBPBESRZSA-N. The full InChI is InChI=1S/C20H38N4O2S/c1-13-16(18(2,3)4)15-11-14(22-27(25,26)23-20(8,9)10)12-24(15)17(21-13)19(5,6)7/h13-14,22-23H,11-12H2,1-10H3/t13-,14-/m0/s1.
What are the key properties of (3S,6S)-1,4-ditert-butyl-N-(tert-butylsulfamoyl)-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine?
(3S,6S)-1,4-ditert-butyl-N-(tert-butylsulfamoyl)-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine has a molecular weight of 398.62 g/mol, XLogP of 3.43, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-1,4-ditert-butyl-N-(tert-butylsulfamoyl)-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine is sourced from PubChem (CID 130208893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).