(3aS,6aS)-5-ethylsulfonyl-2-[4-(methylamino)pyrimidin-2-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C14H21N5O4S — CID 72928578

IUPAC(3aS,6aS)-5-ethylsulfonyl-2-[4-(methylamino)pyrimidin-2-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCCS(=O)(=O)N1C[C@@H]2CN(c3nccc(NC)n3)C[C@]2(C(=O)O)C1
InChIInChI=1S/C14H21N5O4S/c1-3-24(22,23)19-7-10-6-18(8-14(10,9-19)12(20)21)13-16-5-4-11(15-2)17-13/h4-5,10H,3,6-9H2,1-2H3,(H,20,21)(H,15,16,17)/t10-,14-/m0/s1
InChIKeyLISVVCIPAFCZAX-HZMBPMFUSA-N
MW355.42 g/mol
LogP-0.31
Rot. Bonds5

About (3aS,6aS)-5-ethylsulfonyl-2-[4-(methylamino)pyrimidin-2-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aS,6aS)-5-ethylsulfonyl-2-[4-(methylamino)pyrimidin-2-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 72928578) has the molecular formula C14H21N5O4S and a molecular weight of 355.42 g/mol. Its IUPAC name is (3aS,6aS)-5-ethylsulfonyl-2-[4-(methylamino)pyrimidin-2-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aS)-5-ethylsulfonyl-2-[4-(methylamino)pyrimidin-2-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID72928578
Molecular FormulaC14H21N5O4S
Molecular Weight355.42 g/mol
Exact Mass355.13
IUPAC Name(3aS,6aS)-5-ethylsulfonyl-2-[4-(methylamino)pyrimidin-2-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCCS(=O)(=O)N1C[C@@H]2CN(c3nccc(NC)n3)C[C@]2(C(=O)O)C1
InChIInChI=1S/C14H21N5O4S/c1-3-24(22,23)19-7-10-6-18(8-14(10,9-19)12(20)21)13-16-5-4-11(15-2)17-13/h4-5,10H,3,6-9H2,1-2H3,(H,20,21)(H,15,16,17)/t10-,14-/m0/s1
InChIKeyLISVVCIPAFCZAX-HZMBPMFUSA-N
XLogP-0.31
TPSA115.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3aS,6aS)-5-ethylsulfonyl-2-[4-(methylamino)pyrimidin-2-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-ethylsulfonyl-2-[4-(methylamino)pyrimidin-2-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aS)-5-ethylsulfonyl-2-[4-(methylamino)pyrimidin-2-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 72928578) is (3aS,6aS)-5-ethylsulfonyl-2-[4-(methylamino)pyrimidin-2-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aS)-5-ethylsulfonyl-2-[4-(methylamino)pyrimidin-2-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aS)-5-ethylsulfonyl-2-[4-(methylamino)pyrimidin-2-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is CCS(=O)(=O)N1C[C@@H]2CN(c3nccc(NC)n3)C[C@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aS)-5-ethylsulfonyl-2-[4-(methylamino)pyrimidin-2-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is LISVVCIPAFCZAX-HZMBPMFUSA-N. The full InChI is InChI=1S/C14H21N5O4S/c1-3-24(22,23)19-7-10-6-18(8-14(10,9-19)12(20)21)13-16-5-4-11(15-2)17-13/h4-5,10H,3,6-9H2,1-2H3,(H,20,21)(H,15,16,17)/t10-,14-/m0/s1.
What are the key properties of (3aS,6aS)-5-ethylsulfonyl-2-[4-(methylamino)pyrimidin-2-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aS,6aS)-5-ethylsulfonyl-2-[4-(methylamino)pyrimidin-2-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 355.42 g/mol, XLogP of -0.31, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-ethylsulfonyl-2-[4-(methylamino)pyrimidin-2-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 72928578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).