(3R,3aS,6aR)-5-[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]-N,N-dimethyl-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-3-amine

C20H27N5O2S — CID 162625926

IUPAC(3R,3aS,6aR)-5-[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]-N,N-dimethyl-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-3-amine
SMILESCN(C)c1ccc(-c2ccnc(N3C[C@H]4[C@@H](N(C)C)CS(=O)(=O)[C@H]4C3)n2)cc1
InChIInChI=1S/C20H27N5O2S/c1-23(2)15-7-5-14(6-8-15)17-9-10-21-20(22-17)25-11-16-18(24(3)4)13-28(26,27)19(16)12-25/h5-10,16,18-19H,11-13H2,1-4H3/t16-,18-,19-/m0/s1
InChIKeyRLVIMMGGCGYKPS-WDSOQIARSA-N
MW401.54 g/mol
LogP1.37
Rot. Bonds4

About (3R,3aS,6aR)-5-[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]-N,N-dimethyl-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-3-amine

(3R,3aS,6aR)-5-[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]-N,N-dimethyl-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-3-amine (PubChem CID 162625926) has the molecular formula C20H27N5O2S and a molecular weight of 401.54 g/mol. Its IUPAC name is (3R,3aS,6aR)-5-[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]-N,N-dimethyl-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-3-amine.

Molecular Properties

Compound Name(3R,3aS,6aR)-5-[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]-N,N-dimethyl-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-3-amine
PubChem CID162625926
Molecular FormulaC20H27N5O2S
Molecular Weight401.54 g/mol
Exact Mass401.19
IUPAC Name(3R,3aS,6aR)-5-[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]-N,N-dimethyl-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-3-amine
SMILESCN(C)c1ccc(-c2ccnc(N3C[C@H]4[C@@H](N(C)C)CS(=O)(=O)[C@H]4C3)n2)cc1
InChIInChI=1S/C20H27N5O2S/c1-23(2)15-7-5-14(6-8-15)17-9-10-21-20(22-17)25-11-16-18(24(3)4)13-28(26,27)19(16)12-25/h5-10,16,18-19H,11-13H2,1-4H3/t16-,18-,19-/m0/s1
InChIKeyRLVIMMGGCGYKPS-WDSOQIARSA-N
XLogP1.37
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.54
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3R,3aS,6aR)-5-[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]-N,N-dimethyl-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,6aR)-5-[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]-N,N-dimethyl-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-3-amine?
The IUPAC name of (3R,3aS,6aR)-5-[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]-N,N-dimethyl-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-3-amine (CID 162625926) is (3R,3aS,6aR)-5-[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]-N,N-dimethyl-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-3-amine.
What is the SMILES notation for (3R,3aS,6aR)-5-[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]-N,N-dimethyl-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-3-amine?
The canonical SMILES for (3R,3aS,6aR)-5-[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]-N,N-dimethyl-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-3-amine is CN(C)c1ccc(-c2ccnc(N3C[C@H]4[C@@H](N(C)C)CS(=O)(=O)[C@H]4C3)n2)cc1.
What is the InChIKey of (3R,3aS,6aR)-5-[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]-N,N-dimethyl-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-3-amine?
The InChIKey is RLVIMMGGCGYKPS-WDSOQIARSA-N. The full InChI is InChI=1S/C20H27N5O2S/c1-23(2)15-7-5-14(6-8-15)17-9-10-21-20(22-17)25-11-16-18(24(3)4)13-28(26,27)19(16)12-25/h5-10,16,18-19H,11-13H2,1-4H3/t16-,18-,19-/m0/s1.
What are the key properties of (3R,3aS,6aR)-5-[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]-N,N-dimethyl-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-3-amine?
(3R,3aS,6aR)-5-[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]-N,N-dimethyl-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-3-amine has a molecular weight of 401.54 g/mol, XLogP of 1.37, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,6aR)-5-[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]-N,N-dimethyl-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-3-amine is sourced from PubChem (CID 162625926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).