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

C13H12N6S — CID 46836713

IUPACN-pyrimidin-2-yl-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine
SMILESc1cnc(Nc2nc3c(s2)CCCc2[nH]ncc2-3)nc1
InChIInChI=1S/C13H12N6S/c1-3-9-8(7-16-19-9)11-10(4-1)20-13(17-11)18-12-14-5-2-6-15-12/h2,5-7H,1,3-4H2,(H,16,19)(H,14,15,17,18)
InChIKeyHYJWPTWQMAYKAM-UHFFFAOYSA-N
MW284.35 g/mol
LogP2.56
Rot. Bonds2

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

N-pyrimidin-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 46836713) has the molecular formula C13H12N6S and a molecular weight of 284.35 g/mol. Its IUPAC name is N-pyrimidin-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-pyrimidin-2-yl-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine
PubChem CID46836713
Molecular FormulaC13H12N6S
Molecular Weight284.35 g/mol
Exact Mass284.08
IUPAC NameN-pyrimidin-2-yl-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine
SMILESc1cnc(Nc2nc3c(s2)CCCc2[nH]ncc2-3)nc1
InChIInChI=1S/C13H12N6S/c1-3-9-8(7-16-19-9)11-10(4-1)20-13(17-11)18-12-14-5-2-6-15-12/h2,5-7H,1,3-4H2,(H,16,19)(H,14,15,17,18)
InChIKeyHYJWPTWQMAYKAM-UHFFFAOYSA-N
XLogP2.56
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-pyrimidin-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-pyrimidin-2-yl-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine (CID 46836713) is N-pyrimidin-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-pyrimidin-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-pyrimidin-2-yl-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine is c1cnc(Nc2nc3c(s2)CCCc2[nH]ncc2-3)nc1.
What is the InChIKey of N-pyrimidin-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 HYJWPTWQMAYKAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N6S/c1-3-9-8(7-16-19-9)11-10(4-1)20-13(17-11)18-12-14-5-2-6-15-12/h2,5-7H,1,3-4H2,(H,16,19)(H,14,15,17,18).
What are the key properties of N-pyrimidin-2-yl-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine?
N-pyrimidin-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 284.35 g/mol, XLogP of 2.56, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-pyrimidin-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 46836713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).