N-(4-methylpyrimidin-2-yl)-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine

C14H14N6S — CID 46836786

IUPACN-(4-methylpyrimidin-2-yl)-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine
SMILESCc1ccnc(Nc2nc3c(s2)CCCc2[nH]ncc2-3)n1
InChIInChI=1S/C14H14N6S/c1-8-5-6-15-13(17-8)19-14-18-12-9-7-16-20-10(9)3-2-4-11(12)21-14/h5-7H,2-4H2,1H3,(H,16,20)(H,15,17,18,19)
InChIKeyMJLRIKDAKGLFPG-UHFFFAOYSA-N
MW298.38 g/mol
LogP2.86
Rot. Bonds2

About N-(4-methylpyrimidin-2-yl)-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine

N-(4-methylpyrimidin-2-yl)-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine (PubChem CID 46836786) has the molecular formula C14H14N6S and a molecular weight of 298.38 g/mol. Its IUPAC name is N-(4-methylpyrimidin-2-yl)-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine.

Molecular Properties

Compound NameN-(4-methylpyrimidin-2-yl)-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine
PubChem CID46836786
Molecular FormulaC14H14N6S
Molecular Weight298.38 g/mol
Exact Mass298.10
IUPAC NameN-(4-methylpyrimidin-2-yl)-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine
SMILESCc1ccnc(Nc2nc3c(s2)CCCc2[nH]ncc2-3)n1
InChIInChI=1S/C14H14N6S/c1-8-5-6-15-13(17-8)19-14-18-12-9-7-16-20-10(9)3-2-4-11(12)21-14/h5-7H,2-4H2,1H3,(H,16,20)(H,15,17,18,19)
InChIKeyMJLRIKDAKGLFPG-UHFFFAOYSA-N
XLogP2.86
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-(4-methylpyrimidin-2-yl)-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(4-methylpyrimidin-2-yl)-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine?
The IUPAC name of N-(4-methylpyrimidin-2-yl)-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine (CID 46836786) is N-(4-methylpyrimidin-2-yl)-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine.
What is the SMILES notation for N-(4-methylpyrimidin-2-yl)-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine?
The canonical SMILES for N-(4-methylpyrimidin-2-yl)-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine is Cc1ccnc(Nc2nc3c(s2)CCCc2[nH]ncc2-3)n1.
What is the InChIKey of N-(4-methylpyrimidin-2-yl)-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine?
The InChIKey is MJLRIKDAKGLFPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N6S/c1-8-5-6-15-13(17-8)19-14-18-12-9-7-16-20-10(9)3-2-4-11(12)21-14/h5-7H,2-4H2,1H3,(H,16,20)(H,15,17,18,19).
What are the key properties of N-(4-methylpyrimidin-2-yl)-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine?
N-(4-methylpyrimidin-2-yl)-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine has a molecular weight of 298.38 g/mol, XLogP of 2.86, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylpyrimidin-2-yl)-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine is sourced from PubChem (CID 46836786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).