(4aR,7aS)-N-ethyl-6,6-dioxo-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide

C17H27N5O3S — CID 70761639

IUPAC(4aR,7aS)-N-ethyl-6,6-dioxo-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide
SMILESCCNC(=O)N1CCN(Cc2ccnc(C(C)C)n2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C17H27N5O3S/c1-4-18-17(23)22-8-7-21(14-10-26(24,25)11-15(14)22)9-13-5-6-19-16(20-13)12(2)3/h5-6,12,14-15H,4,7-11H2,1-3H3,(H,18,23)/t14-,15+/m1/s1
InChIKeyFOBMNYVCABAHFN-CABCVRRESA-N
MW381.50 g/mol
LogP0.61
Rot. Bonds4

About (4aR,7aS)-N-ethyl-6,6-dioxo-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide

(4aR,7aS)-N-ethyl-6,6-dioxo-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide (PubChem CID 70761639) has the molecular formula C17H27N5O3S and a molecular weight of 381.50 g/mol. Its IUPAC name is (4aR,7aS)-N-ethyl-6,6-dioxo-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide.

Molecular Properties

Compound Name(4aR,7aS)-N-ethyl-6,6-dioxo-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide
PubChem CID70761639
Molecular FormulaC17H27N5O3S
Molecular Weight381.50 g/mol
Exact Mass381.18
IUPAC Name(4aR,7aS)-N-ethyl-6,6-dioxo-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide
SMILESCCNC(=O)N1CCN(Cc2ccnc(C(C)C)n2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C17H27N5O3S/c1-4-18-17(23)22-8-7-21(14-10-26(24,25)11-15(14)22)9-13-5-6-19-16(20-13)12(2)3/h5-6,12,14-15H,4,7-11H2,1-3H3,(H,18,23)/t14-,15+/m1/s1
InChIKeyFOBMNYVCABAHFN-CABCVRRESA-N
XLogP0.61
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4aR,7aS)-N-ethyl-6,6-dioxo-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide with MolForge

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Related Compounds

(4aR,7aS)-6,6-dioxo-N-propan-2-yl-1-(pyridin-2-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide
CID 70723088
(3R)-3-ethyl-4-[(2-propan-2-ylpyrimidin-4-yl)methyl]piperazin-2-one
CID 99929898
1-[(4aS,7aR)-6,6-dioxo-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methoxyethanone
CID 72896131
2,2-dimethyl-N-[[(3S)-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]pyrrolidin-3-yl]methyl]propanamide
CID 95202302
1-[(4aR,7aS)-6,6-dioxo-1-(pyridin-2-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]cyclopropane-1-carboxamide
CID 70711846
1-[(4aS,7aR)-6,6-dioxo-1-[(4-propan-2-ylphenyl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methoxyethanone
CID 70706901
[(4aS,7aR)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-pyridin-4-ylmethanone
CID 133110937
1-[(4aR,7aS)-6,6-dioxo-1-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]ethanone
CID 133130610
[1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(3-propan-2-yl-1,2-oxazol-5-yl)methanone
CID 78084652
1-[(4aR,7aS)-1-[(3-methylquinoxalin-2-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]ethanone
CID 133123428
1-[(4aS,7aR)-1-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]propan-1-one
CID 70759837
N-[[1-[(2-propan-2-ylpyrimidin-4-yl)methyl]piperidin-4-yl]methyl]isoquinoline-3-carboxamide
CID 131900167

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-N-ethyl-6,6-dioxo-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide?
The IUPAC name of (4aR,7aS)-N-ethyl-6,6-dioxo-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide (CID 70761639) is (4aR,7aS)-N-ethyl-6,6-dioxo-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide.
What is the SMILES notation for (4aR,7aS)-N-ethyl-6,6-dioxo-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide?
The canonical SMILES for (4aR,7aS)-N-ethyl-6,6-dioxo-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide is CCNC(=O)N1CCN(Cc2ccnc(C(C)C)n2)[C@@H]2CS(=O)(=O)C[C@@H]21.
What is the InChIKey of (4aR,7aS)-N-ethyl-6,6-dioxo-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide?
The InChIKey is FOBMNYVCABAHFN-CABCVRRESA-N. The full InChI is InChI=1S/C17H27N5O3S/c1-4-18-17(23)22-8-7-21(14-10-26(24,25)11-15(14)22)9-13-5-6-19-16(20-13)12(2)3/h5-6,12,14-15H,4,7-11H2,1-3H3,(H,18,23)/t14-,15+/m1/s1.
What are the key properties of (4aR,7aS)-N-ethyl-6,6-dioxo-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide?
(4aR,7aS)-N-ethyl-6,6-dioxo-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide has a molecular weight of 381.50 g/mol, XLogP of 0.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-N-ethyl-6,6-dioxo-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide is sourced from PubChem (CID 70761639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).