N-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]dithiin-5-yl)-4-phenoxypyrimidin-2-amine

C17H19N3OS2 — CID 167881536

IUPACN-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]dithiin-5-yl)-4-phenoxypyrimidin-2-amine
SMILESc1ccc(Oc2ccnc(NC3CCC4SCCSC34)n2)cc1
InChIInChI=1S/C17H19N3OS2/c1-2-4-12(5-3-1)21-15-8-9-18-17(20-15)19-13-6-7-14-16(13)23-11-10-22-14/h1-5,8-9,13-14,16H,6-7,10-11H2,(H,18,19,20)
InChIKeySIQYFGMXCCQNIE-UHFFFAOYSA-N
MW345.49 g/mol
LogP4.06
Rot. Bonds4

About N-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]dithiin-5-yl)-4-phenoxypyrimidin-2-amine

N-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]dithiin-5-yl)-4-phenoxypyrimidin-2-amine (PubChem CID 167881536) has the molecular formula C17H19N3OS2 and a molecular weight of 345.49 g/mol. Its IUPAC name is N-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]dithiin-5-yl)-4-phenoxypyrimidin-2-amine.

Molecular Properties

Compound NameN-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]dithiin-5-yl)-4-phenoxypyrimidin-2-amine
PubChem CID167881536
Molecular FormulaC17H19N3OS2
Molecular Weight345.49 g/mol
Exact Mass345.10
IUPAC NameN-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]dithiin-5-yl)-4-phenoxypyrimidin-2-amine
SMILESc1ccc(Oc2ccnc(NC3CCC4SCCSC34)n2)cc1
InChIInChI=1S/C17H19N3OS2/c1-2-4-12(5-3-1)21-15-8-9-18-17(20-15)19-13-6-7-14-16(13)23-11-10-22-14/h1-5,8-9,13-14,16H,6-7,10-11H2,(H,18,19,20)
InChIKeySIQYFGMXCCQNIE-UHFFFAOYSA-N
XLogP4.06
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]dithiin-5-yl)-4-phenoxypyrimidin-2-amine?
The IUPAC name of N-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]dithiin-5-yl)-4-phenoxypyrimidin-2-amine (CID 167881536) is N-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]dithiin-5-yl)-4-phenoxypyrimidin-2-amine.
What is the SMILES notation for N-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]dithiin-5-yl)-4-phenoxypyrimidin-2-amine?
The canonical SMILES for N-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]dithiin-5-yl)-4-phenoxypyrimidin-2-amine is c1ccc(Oc2ccnc(NC3CCC4SCCSC34)n2)cc1.
What is the InChIKey of N-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]dithiin-5-yl)-4-phenoxypyrimidin-2-amine?
The InChIKey is SIQYFGMXCCQNIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3OS2/c1-2-4-12(5-3-1)21-15-8-9-18-17(20-15)19-13-6-7-14-16(13)23-11-10-22-14/h1-5,8-9,13-14,16H,6-7,10-11H2,(H,18,19,20).
What are the key properties of N-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]dithiin-5-yl)-4-phenoxypyrimidin-2-amine?
N-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]dithiin-5-yl)-4-phenoxypyrimidin-2-amine has a molecular weight of 345.49 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]dithiin-5-yl)-4-phenoxypyrimidin-2-amine is sourced from PubChem (CID 167881536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).