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

C16H28N6O2S — CID 70773247

IUPACN'-[4-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]pyrimidin-2-yl]-N,N,N'-trimethylpropane-1,3-diamine
SMILESCN(C)CCCN(C)c1nccc(N2CCN[C@H]3CS(=O)(=O)C[C@H]32)n1
InChIInChI=1S/C16H28N6O2S/c1-20(2)8-4-9-21(3)16-18-6-5-15(19-16)22-10-7-17-13-11-25(23,24)12-14(13)22/h5-6,13-14,17H,4,7-12H2,1-3H3/t13-,14+/m0/s1
InChIKeyNQKZUOVGDDJZJQ-UONOGXRCSA-N
MW368.51 g/mol
LogP-0.56
Rot. Bonds6

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

N'-[4-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]pyrimidin-2-yl]-N,N,N'-trimethylpropane-1,3-diamine (PubChem CID 70773247) has the molecular formula C16H28N6O2S and a molecular weight of 368.51 g/mol. Its IUPAC name is N'-[4-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]pyrimidin-2-yl]-N,N,N'-trimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[4-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]pyrimidin-2-yl]-N,N,N'-trimethylpropane-1,3-diamine
PubChem CID70773247
Molecular FormulaC16H28N6O2S
Molecular Weight368.51 g/mol
Exact Mass368.20
IUPAC NameN'-[4-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]pyrimidin-2-yl]-N,N,N'-trimethylpropane-1,3-diamine
SMILESCN(C)CCCN(C)c1nccc(N2CCN[C@H]3CS(=O)(=O)C[C@H]32)n1
InChIInChI=1S/C16H28N6O2S/c1-20(2)8-4-9-21(3)16-18-6-5-15(19-16)22-10-7-17-13-11-25(23,24)12-14(13)22/h5-6,13-14,17H,4,7-12H2,1-3H3/t13-,14+/m0/s1
InChIKeyNQKZUOVGDDJZJQ-UONOGXRCSA-N
XLogP-0.56
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.51
LogP ≤ 5-0.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of N'-[4-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]pyrimidin-2-yl]-N,N,N'-trimethylpropane-1,3-diamine?
The IUPAC name of N'-[4-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]pyrimidin-2-yl]-N,N,N'-trimethylpropane-1,3-diamine (CID 70773247) is N'-[4-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]pyrimidin-2-yl]-N,N,N'-trimethylpropane-1,3-diamine.
What is the SMILES notation for N'-[4-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]pyrimidin-2-yl]-N,N,N'-trimethylpropane-1,3-diamine?
The canonical SMILES for N'-[4-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]pyrimidin-2-yl]-N,N,N'-trimethylpropane-1,3-diamine is CN(C)CCCN(C)c1nccc(N2CCN[C@H]3CS(=O)(=O)C[C@H]32)n1.
What is the InChIKey of N'-[4-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]pyrimidin-2-yl]-N,N,N'-trimethylpropane-1,3-diamine?
The InChIKey is NQKZUOVGDDJZJQ-UONOGXRCSA-N. The full InChI is InChI=1S/C16H28N6O2S/c1-20(2)8-4-9-21(3)16-18-6-5-15(19-16)22-10-7-17-13-11-25(23,24)12-14(13)22/h5-6,13-14,17H,4,7-12H2,1-3H3/t13-,14+/m0/s1.
What are the key properties of N'-[4-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]pyrimidin-2-yl]-N,N,N'-trimethylpropane-1,3-diamine?
N'-[4-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]pyrimidin-2-yl]-N,N,N'-trimethylpropane-1,3-diamine has a molecular weight of 368.51 g/mol, XLogP of -0.56, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]pyrimidin-2-yl]-N,N,N'-trimethylpropane-1,3-diamine is sourced from PubChem (CID 70773247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).