N-(6-methylpyrimidin-4-yl)-6-(1,3-thiazol-4-ylmethyl)-6-azaspiro[3.4]octan-2-amine

C16H21N5S — CID 118739839

IUPACN-(6-methylpyrimidin-4-yl)-6-(1,3-thiazol-4-ylmethyl)-6-azaspiro[3.4]octan-2-amine
SMILESCc1cc(NC2CC3(CCN(Cc4cscn4)C3)C2)ncn1
InChIInChI=1S/C16H21N5S/c1-12-4-15(18-10-17-12)20-13-5-16(6-13)2-3-21(9-16)7-14-8-22-11-19-14/h4,8,10-11,13H,2-3,5-7,9H2,1H3,(H,17,18,20)
InChIKeyJMNXSKDBTZXLSI-UHFFFAOYSA-N
MW315.45 g/mol
LogP2.71
Rot. Bonds4

About N-(6-methylpyrimidin-4-yl)-6-(1,3-thiazol-4-ylmethyl)-6-azaspiro[3.4]octan-2-amine

N-(6-methylpyrimidin-4-yl)-6-(1,3-thiazol-4-ylmethyl)-6-azaspiro[3.4]octan-2-amine (PubChem CID 118739839) has the molecular formula C16H21N5S and a molecular weight of 315.45 g/mol. Its IUPAC name is N-(6-methylpyrimidin-4-yl)-6-(1,3-thiazol-4-ylmethyl)-6-azaspiro[3.4]octan-2-amine.

Molecular Properties

Compound NameN-(6-methylpyrimidin-4-yl)-6-(1,3-thiazol-4-ylmethyl)-6-azaspiro[3.4]octan-2-amine
PubChem CID118739839
Molecular FormulaC16H21N5S
Molecular Weight315.45 g/mol
Exact Mass315.15
IUPAC NameN-(6-methylpyrimidin-4-yl)-6-(1,3-thiazol-4-ylmethyl)-6-azaspiro[3.4]octan-2-amine
SMILESCc1cc(NC2CC3(CCN(Cc4cscn4)C3)C2)ncn1
InChIInChI=1S/C16H21N5S/c1-12-4-15(18-10-17-12)20-13-5-16(6-13)2-3-21(9-16)7-14-8-22-11-19-14/h4,8,10-11,13H,2-3,5-7,9H2,1H3,(H,17,18,20)
InChIKeyJMNXSKDBTZXLSI-UHFFFAOYSA-N
XLogP2.71
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.45
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(6-methylpyrimidin-4-yl)-6-(1,3-thiazol-4-ylmethyl)-6-azaspiro[3.4]octan-2-amine?
The IUPAC name of N-(6-methylpyrimidin-4-yl)-6-(1,3-thiazol-4-ylmethyl)-6-azaspiro[3.4]octan-2-amine (CID 118739839) is N-(6-methylpyrimidin-4-yl)-6-(1,3-thiazol-4-ylmethyl)-6-azaspiro[3.4]octan-2-amine.
What is the SMILES notation for N-(6-methylpyrimidin-4-yl)-6-(1,3-thiazol-4-ylmethyl)-6-azaspiro[3.4]octan-2-amine?
The canonical SMILES for N-(6-methylpyrimidin-4-yl)-6-(1,3-thiazol-4-ylmethyl)-6-azaspiro[3.4]octan-2-amine is Cc1cc(NC2CC3(CCN(Cc4cscn4)C3)C2)ncn1.
What is the InChIKey of N-(6-methylpyrimidin-4-yl)-6-(1,3-thiazol-4-ylmethyl)-6-azaspiro[3.4]octan-2-amine?
The InChIKey is JMNXSKDBTZXLSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5S/c1-12-4-15(18-10-17-12)20-13-5-16(6-13)2-3-21(9-16)7-14-8-22-11-19-14/h4,8,10-11,13H,2-3,5-7,9H2,1H3,(H,17,18,20).
What are the key properties of N-(6-methylpyrimidin-4-yl)-6-(1,3-thiazol-4-ylmethyl)-6-azaspiro[3.4]octan-2-amine?
N-(6-methylpyrimidin-4-yl)-6-(1,3-thiazol-4-ylmethyl)-6-azaspiro[3.4]octan-2-amine has a molecular weight of 315.45 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methylpyrimidin-4-yl)-6-(1,3-thiazol-4-ylmethyl)-6-azaspiro[3.4]octan-2-amine is sourced from PubChem (CID 118739839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).