(3aR,6aS)-1-(6-methoxypyrimidin-4-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole

C12H18N4O3S — CID 97473914

IUPAC(3aR,6aS)-1-(6-methoxypyrimidin-4-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
SMILESCOc1cc(N2CC[C@@H]3[C@@H]2CCN3S(C)(=O)=O)ncn1
InChIInChI=1S/C12H18N4O3S/c1-19-12-7-11(13-8-14-12)15-5-3-10-9(15)4-6-16(10)20(2,17)18/h7-10H,3-6H2,1-2H3/t9-,10+/m0/s1
InChIKeyGQDXXUJBRJVVHY-VHSXEESVSA-N
MW298.37 g/mol
LogP0.10
Rot. Bonds3

About (3aR,6aS)-1-(6-methoxypyrimidin-4-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole

(3aR,6aS)-1-(6-methoxypyrimidin-4-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole (PubChem CID 97473914) has the molecular formula C12H18N4O3S and a molecular weight of 298.37 g/mol. Its IUPAC name is (3aR,6aS)-1-(6-methoxypyrimidin-4-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole.

Molecular Properties

Compound Name(3aR,6aS)-1-(6-methoxypyrimidin-4-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
PubChem CID97473914
Molecular FormulaC12H18N4O3S
Molecular Weight298.37 g/mol
Exact Mass298.11
IUPAC Name(3aR,6aS)-1-(6-methoxypyrimidin-4-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
SMILESCOc1cc(N2CC[C@@H]3[C@@H]2CCN3S(C)(=O)=O)ncn1
InChIInChI=1S/C12H18N4O3S/c1-19-12-7-11(13-8-14-12)15-5-3-10-9(15)4-6-16(10)20(2,17)18/h7-10H,3-6H2,1-2H3/t9-,10+/m0/s1
InChIKeyGQDXXUJBRJVVHY-VHSXEESVSA-N
XLogP0.10
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 50.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(6-Methoxypyrimidin-4-yl)-7-methylsulfonyl-2,7-diazaspiro[3.4]octane
CID 97472628
4-methoxy-2-[(3S)-3-pyrrolidin-1-ylsulfonylpyrrolidin-1-yl]pyrimidine
CID 124575254
(2R)-N-(6-methoxypyrimidin-4-yl)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide
CID 164630411
(3aR,6aS)-4-ethylsulfonyl-1-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 155823570
(3aR,6aS)-1-(6-methoxypyrimidin-4-yl)-4-propylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 155827676
(3aR,6aS)-4-butylsulfonyl-1-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 155844708
(3aR,6aS)-1-(6-methoxypyrimidin-4-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 155859360
(3aS,6aR)-1-(6-methoxypyrimidin-4-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 171673273
(3aR,6aS)-4-cyclopropylsulfonyl-1-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 97386526
(3aR,6aS)-N-cyclopentyl-1-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide
CID 98777224
(3aS,6aR)-4-cyclopropylsulfonyl-1-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 125256804
N-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-6-methoxypyrimidin-4-amine
CID 50965582

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-1-(6-methoxypyrimidin-4-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole?
The IUPAC name of (3aR,6aS)-1-(6-methoxypyrimidin-4-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole (CID 97473914) is (3aR,6aS)-1-(6-methoxypyrimidin-4-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole.
What is the SMILES notation for (3aR,6aS)-1-(6-methoxypyrimidin-4-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole?
The canonical SMILES for (3aR,6aS)-1-(6-methoxypyrimidin-4-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole is COc1cc(N2CC[C@@H]3[C@@H]2CCN3S(C)(=O)=O)ncn1.
What is the InChIKey of (3aR,6aS)-1-(6-methoxypyrimidin-4-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole?
The InChIKey is GQDXXUJBRJVVHY-VHSXEESVSA-N. The full InChI is InChI=1S/C12H18N4O3S/c1-19-12-7-11(13-8-14-12)15-5-3-10-9(15)4-6-16(10)20(2,17)18/h7-10H,3-6H2,1-2H3/t9-,10+/m0/s1.
What are the key properties of (3aR,6aS)-1-(6-methoxypyrimidin-4-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole?
(3aR,6aS)-1-(6-methoxypyrimidin-4-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole has a molecular weight of 298.37 g/mol, XLogP of 0.10, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-1-(6-methoxypyrimidin-4-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole is sourced from PubChem (CID 97473914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).