4-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-N,N-dimethylpyrimidin-2-amine

C12H19N5O2S — CID 70709944

IUPAC4-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-N,N-dimethylpyrimidin-2-amine
SMILESCN(C)c1nccc(N2CCN[C@H]3CS(=O)(=O)C[C@H]32)n1
InChIInChI=1S/C12H19N5O2S/c1-16(2)12-14-4-3-11(15-12)17-6-5-13-9-7-20(18,19)8-10(9)17/h3-4,9-10,13H,5-8H2,1-2H3/t9-,10+/m0/s1
InChIKeyRDNJVRFNYNHFLU-VHSXEESVSA-N
MW297.38 g/mol
LogP-0.88
Rot. Bonds2

About 4-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-N,N-dimethylpyrimidin-2-amine

4-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-N,N-dimethylpyrimidin-2-amine (PubChem CID 70709944) has the molecular formula C12H19N5O2S and a molecular weight of 297.38 g/mol. Its IUPAC name is 4-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-N,N-dimethylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-N,N-dimethylpyrimidin-2-amine
PubChem CID70709944
Molecular FormulaC12H19N5O2S
Molecular Weight297.38 g/mol
Exact Mass297.13
IUPAC Name4-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-N,N-dimethylpyrimidin-2-amine
SMILESCN(C)c1nccc(N2CCN[C@H]3CS(=O)(=O)C[C@H]32)n1
InChIInChI=1S/C12H19N5O2S/c1-16(2)12-14-4-3-11(15-12)17-6-5-13-9-7-20(18,19)8-10(9)17/h3-4,9-10,13H,5-8H2,1-2H3/t9-,10+/m0/s1
InChIKeyRDNJVRFNYNHFLU-VHSXEESVSA-N
XLogP-0.88
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 5-0.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-N,N-dimethylpyrimidin-2-amine with MolForge

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Related Compounds

4-N-ethyl-2-N-(1-methylsulfonylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 50960313
4-(4-(Propylsulfonyl)piperazin-1-yl)-2-(pyrrolidin-1-yl)pyrimidine
CID 70703312
4-[(4aR*,7aS*)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-N-methyl-N-(2-pyrrolidin-1-ylethyl)pyrimidin-2-amine
CID 70718145
4-[(4aR*,7aS*)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)pyrimidin-2-amine
CID 70719848
4-[(4aR*,7aS*)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-N-ethyl-N-methylpyrimidin-2-amine
CID 70740748
2-[(4aS*,7aR*)-6,6-dioxido-4-pyrimidin-2-ylhexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-N,N-dimethylacetamide
CID 70744531
N-{4-[(4aR*,7aS*)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]pyrimidin-2-yl}-N,N',N'-trimethylpropane-1,3-diamine
CID 70773247
3-[4-(2-Tert-butylpyrimidin-4-yl)piperazin-1-yl]thiolane 1,1-dioxide
CID 71983541
N-[1-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-3-yl]ethanesulfonamide
CID 53185809
(4aR*,7aS*)-1-[2-(1,4-diazepan-1-yl)pyrimidin-4-yl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70705703
2-methyl-4-[N,N-dimethylsulfamoyl-piperazino]-pyrimidine
CID 19883994
N~4~-methyl-N~2~-[2-(pyrrolidin-1-ylsulfonyl)ethyl]pyrimidine-2,4-diamine
CID 50950229

Frequently Asked Questions

What is the IUPAC name of 4-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-N,N-dimethylpyrimidin-2-amine?
The IUPAC name of 4-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-N,N-dimethylpyrimidin-2-amine (CID 70709944) is 4-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-N,N-dimethylpyrimidin-2-amine.
What is the SMILES notation for 4-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-N,N-dimethylpyrimidin-2-amine?
The canonical SMILES for 4-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-N,N-dimethylpyrimidin-2-amine is CN(C)c1nccc(N2CCN[C@H]3CS(=O)(=O)C[C@H]32)n1.
What is the InChIKey of 4-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-N,N-dimethylpyrimidin-2-amine?
The InChIKey is RDNJVRFNYNHFLU-VHSXEESVSA-N. The full InChI is InChI=1S/C12H19N5O2S/c1-16(2)12-14-4-3-11(15-12)17-6-5-13-9-7-20(18,19)8-10(9)17/h3-4,9-10,13H,5-8H2,1-2H3/t9-,10+/m0/s1.
What are the key properties of 4-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-N,N-dimethylpyrimidin-2-amine?
4-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-N,N-dimethylpyrimidin-2-amine has a molecular weight of 297.38 g/mol, XLogP of -0.88, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-N,N-dimethylpyrimidin-2-amine is sourced from PubChem (CID 70709944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).