5-[[(4aR,7aS)-6,6-dioxo-1-pentyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]methyl]-N-ethylpyrimidin-2-amine

C18H31N5O2S — CID 70779256

IUPAC5-[[(4aR,7aS)-6,6-dioxo-1-pentyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]methyl]-N-ethylpyrimidin-2-amine
SMILESCCCCCN1CCN(Cc2cnc(NCC)nc2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C18H31N5O2S/c1-3-5-6-7-22-8-9-23(17-14-26(24,25)13-16(17)22)12-15-10-20-18(19-4-2)21-11-15/h10-11,16-17H,3-9,12-14H2,1-2H3,(H,19,20,21)/t16-,17+/m1/s1
InChIKeyJTLSIASIPKPBLN-SJORKVTESA-N
MW381.55 g/mol
LogP1.38
Rot. Bonds8

About 5-[[(4aR,7aS)-6,6-dioxo-1-pentyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]methyl]-N-ethylpyrimidin-2-amine

5-[[(4aR,7aS)-6,6-dioxo-1-pentyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]methyl]-N-ethylpyrimidin-2-amine (PubChem CID 70779256) has the molecular formula C18H31N5O2S and a molecular weight of 381.55 g/mol. Its IUPAC name is 5-[[(4aR,7aS)-6,6-dioxo-1-pentyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]methyl]-N-ethylpyrimidin-2-amine.

Molecular Properties

Compound Name5-[[(4aR,7aS)-6,6-dioxo-1-pentyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]methyl]-N-ethylpyrimidin-2-amine
PubChem CID70779256
Molecular FormulaC18H31N5O2S
Molecular Weight381.55 g/mol
Exact Mass381.22
IUPAC Name5-[[(4aR,7aS)-6,6-dioxo-1-pentyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]methyl]-N-ethylpyrimidin-2-amine
SMILESCCCCCN1CCN(Cc2cnc(NCC)nc2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C18H31N5O2S/c1-3-5-6-7-22-8-9-23(17-14-26(24,25)13-16(17)22)12-15-10-20-18(19-4-2)21-11-15/h10-11,16-17H,3-9,12-14H2,1-2H3,(H,19,20,21)/t16-,17+/m1/s1
InChIKeyJTLSIASIPKPBLN-SJORKVTESA-N
XLogP1.38
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.55
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-[[(4aR,7aS)-6,6-dioxo-1-pentyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]methyl]-N-ethylpyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[(4aR,7aS)-6,6-dioxo-1-pentyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]methyl]-N-ethylpyrimidin-2-amine?
The IUPAC name of 5-[[(4aR,7aS)-6,6-dioxo-1-pentyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]methyl]-N-ethylpyrimidin-2-amine (CID 70779256) is 5-[[(4aR,7aS)-6,6-dioxo-1-pentyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]methyl]-N-ethylpyrimidin-2-amine.
What is the SMILES notation for 5-[[(4aR,7aS)-6,6-dioxo-1-pentyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]methyl]-N-ethylpyrimidin-2-amine?
The canonical SMILES for 5-[[(4aR,7aS)-6,6-dioxo-1-pentyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]methyl]-N-ethylpyrimidin-2-amine is CCCCCN1CCN(Cc2cnc(NCC)nc2)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of 5-[[(4aR,7aS)-6,6-dioxo-1-pentyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]methyl]-N-ethylpyrimidin-2-amine?
The InChIKey is JTLSIASIPKPBLN-SJORKVTESA-N. The full InChI is InChI=1S/C18H31N5O2S/c1-3-5-6-7-22-8-9-23(17-14-26(24,25)13-16(17)22)12-15-10-20-18(19-4-2)21-11-15/h10-11,16-17H,3-9,12-14H2,1-2H3,(H,19,20,21)/t16-,17+/m1/s1.
What are the key properties of 5-[[(4aR,7aS)-6,6-dioxo-1-pentyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]methyl]-N-ethylpyrimidin-2-amine?
5-[[(4aR,7aS)-6,6-dioxo-1-pentyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]methyl]-N-ethylpyrimidin-2-amine has a molecular weight of 381.55 g/mol, XLogP of 1.38, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4aR,7aS)-6,6-dioxo-1-pentyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]methyl]-N-ethylpyrimidin-2-amine is sourced from PubChem (CID 70779256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).