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

C14H14N6OS — CID 53388362

IUPACN-(4-methoxypyrimidin-2-yl)-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine
SMILESCOc1ccnc(Nc2nc3c(s2)CCCc2[nH]ncc2-3)n1
InChIInChI=1S/C14H14N6OS/c1-21-11-5-6-15-13(17-11)19-14-18-12-8-7-16-20-9(8)3-2-4-10(12)22-14/h5-7H,2-4H2,1H3,(H,16,20)(H,15,17,18,19)
InChIKeyQFMUUVMGIISNKW-UHFFFAOYSA-N
MW314.37 g/mol
LogP2.56
Rot. Bonds3

About N-(4-methoxypyrimidin-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-methoxypyrimidin-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 53388362) has the molecular formula C14H14N6OS and a molecular weight of 314.37 g/mol. Its IUPAC name is N-(4-methoxypyrimidin-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-methoxypyrimidin-2-yl)-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine
PubChem CID53388362
Molecular FormulaC14H14N6OS
Molecular Weight314.37 g/mol
Exact Mass314.09
IUPAC NameN-(4-methoxypyrimidin-2-yl)-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine
SMILESCOc1ccnc(Nc2nc3c(s2)CCCc2[nH]ncc2-3)n1
InChIInChI=1S/C14H14N6OS/c1-21-11-5-6-15-13(17-11)19-14-18-12-8-7-16-20-9(8)3-2-4-10(12)22-14/h5-7H,2-4H2,1H3,(H,16,20)(H,15,17,18,19)
InChIKeyQFMUUVMGIISNKW-UHFFFAOYSA-N
XLogP2.56
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(4-methoxypyrimidin-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-methoxypyrimidin-2-yl)-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine (CID 53388362) is N-(4-methoxypyrimidin-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-methoxypyrimidin-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-methoxypyrimidin-2-yl)-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine is COc1ccnc(Nc2nc3c(s2)CCCc2[nH]ncc2-3)n1.
What is the InChIKey of N-(4-methoxypyrimidin-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 QFMUUVMGIISNKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N6OS/c1-21-11-5-6-15-13(17-11)19-14-18-12-8-7-16-20-9(8)3-2-4-10(12)22-14/h5-7H,2-4H2,1H3,(H,16,20)(H,15,17,18,19).
What are the key properties of N-(4-methoxypyrimidin-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-methoxypyrimidin-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 314.37 g/mol, XLogP of 2.56, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxypyrimidin-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 53388362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).