(4aR,7aS)-4-[(2-cyclohexylpyrimidin-5-yl)methyl]-1-ethyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide

C19H30N4O2S — CID 70726125

IUPAC(4aR,7aS)-4-[(2-cyclohexylpyrimidin-5-yl)methyl]-1-ethyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
SMILESCCN1CCN(Cc2cnc(C3CCCCC3)nc2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C19H30N4O2S/c1-2-22-8-9-23(18-14-26(24,25)13-17(18)22)12-15-10-20-19(21-11-15)16-6-4-3-5-7-16/h10-11,16-18H,2-9,12-14H2,1H3/t17-,18+/m1/s1
InChIKeyIAMLFXVVUKRDRU-MSOLQXFVSA-N
MW378.54 g/mol
LogP1.83
Rot. Bonds4

About (4aR,7aS)-4-[(2-cyclohexylpyrimidin-5-yl)methyl]-1-ethyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide

(4aR,7aS)-4-[(2-cyclohexylpyrimidin-5-yl)methyl]-1-ethyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide (PubChem CID 70726125) has the molecular formula C19H30N4O2S and a molecular weight of 378.54 g/mol. Its IUPAC name is (4aR,7aS)-4-[(2-cyclohexylpyrimidin-5-yl)methyl]-1-ethyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide.

Molecular Properties

Compound Name(4aR,7aS)-4-[(2-cyclohexylpyrimidin-5-yl)methyl]-1-ethyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
PubChem CID70726125
Molecular FormulaC19H30N4O2S
Molecular Weight378.54 g/mol
Exact Mass378.21
IUPAC Name(4aR,7aS)-4-[(2-cyclohexylpyrimidin-5-yl)methyl]-1-ethyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
SMILESCCN1CCN(Cc2cnc(C3CCCCC3)nc2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C19H30N4O2S/c1-2-22-8-9-23(18-14-26(24,25)13-17(18)22)12-15-10-20-19(21-11-15)16-6-4-3-5-7-16/h10-11,16-18H,2-9,12-14H2,1H3/t17-,18+/m1/s1
InChIKeyIAMLFXVVUKRDRU-MSOLQXFVSA-N
XLogP1.83
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.54
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4aR,7aS)-4-[(2-cyclohexylpyrimidin-5-yl)methyl]-1-ethyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-4-[(2-cyclohexylpyrimidin-5-yl)methyl]-1-ethyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The IUPAC name of (4aR,7aS)-4-[(2-cyclohexylpyrimidin-5-yl)methyl]-1-ethyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide (CID 70726125) is (4aR,7aS)-4-[(2-cyclohexylpyrimidin-5-yl)methyl]-1-ethyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide.
What is the SMILES notation for (4aR,7aS)-4-[(2-cyclohexylpyrimidin-5-yl)methyl]-1-ethyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The canonical SMILES for (4aR,7aS)-4-[(2-cyclohexylpyrimidin-5-yl)methyl]-1-ethyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide is CCN1CCN(Cc2cnc(C3CCCCC3)nc2)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of (4aR,7aS)-4-[(2-cyclohexylpyrimidin-5-yl)methyl]-1-ethyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The InChIKey is IAMLFXVVUKRDRU-MSOLQXFVSA-N. The full InChI is InChI=1S/C19H30N4O2S/c1-2-22-8-9-23(18-14-26(24,25)13-17(18)22)12-15-10-20-19(21-11-15)16-6-4-3-5-7-16/h10-11,16-18H,2-9,12-14H2,1H3/t17-,18+/m1/s1.
What are the key properties of (4aR,7aS)-4-[(2-cyclohexylpyrimidin-5-yl)methyl]-1-ethyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
(4aR,7aS)-4-[(2-cyclohexylpyrimidin-5-yl)methyl]-1-ethyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide has a molecular weight of 378.54 g/mol, XLogP of 1.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-4-[(2-cyclohexylpyrimidin-5-yl)methyl]-1-ethyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide is sourced from PubChem (CID 70726125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).