(5S,7R)-7-(furan-2-yl)-2-(methoxymethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine

C12H16N4O2 — CID 136854218

IUPAC(5S,7R)-7-(furan-2-yl)-2-(methoxymethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOCc1nc2n(n1)[C@@H](c1ccco1)C[C@H](C)N2
InChIInChI=1S/C12H16N4O2/c1-8-6-9(10-4-3-5-18-10)16-12(13-8)14-11(15-16)7-17-2/h3-5,8-9H,6-7H2,1-2H3,(H,13,14,15)/t8-,9+/m0/s1
InChIKeyBLLQBITXBZRZDC-DTWKUNHWSA-N
MW248.29 g/mol
LogP1.81
Rot. Bonds3

About (5S,7R)-7-(furan-2-yl)-2-(methoxymethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine

(5S,7R)-7-(furan-2-yl)-2-(methoxymethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 136854218) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is (5S,7R)-7-(furan-2-yl)-2-(methoxymethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name(5S,7R)-7-(furan-2-yl)-2-(methoxymethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID136854218
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name(5S,7R)-7-(furan-2-yl)-2-(methoxymethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOCc1nc2n(n1)[C@@H](c1ccco1)C[C@H](C)N2
InChIInChI=1S/C12H16N4O2/c1-8-6-9(10-4-3-5-18-10)16-12(13-8)14-11(15-16)7-17-2/h3-5,8-9H,6-7H2,1-2H3,(H,13,14,15)/t8-,9+/m0/s1
InChIKeyBLLQBITXBZRZDC-DTWKUNHWSA-N
XLogP1.81
TPSA65.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5S,7R)-7-(furan-2-yl)-2-(methoxymethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of (5S,7R)-7-(furan-2-yl)-2-(methoxymethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 136854218) is (5S,7R)-7-(furan-2-yl)-2-(methoxymethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for (5S,7R)-7-(furan-2-yl)-2-(methoxymethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for (5S,7R)-7-(furan-2-yl)-2-(methoxymethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is COCc1nc2n(n1)[C@@H](c1ccco1)C[C@H](C)N2.
What is the InChIKey of (5S,7R)-7-(furan-2-yl)-2-(methoxymethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is BLLQBITXBZRZDC-DTWKUNHWSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-8-6-9(10-4-3-5-18-10)16-12(13-8)14-11(15-16)7-17-2/h3-5,8-9H,6-7H2,1-2H3,(H,13,14,15)/t8-,9+/m0/s1.
What are the key properties of (5S,7R)-7-(furan-2-yl)-2-(methoxymethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
(5S,7R)-7-(furan-2-yl)-2-(methoxymethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 248.29 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-7-(furan-2-yl)-2-(methoxymethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 136854218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).