cis-(1R,2R)-2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methoxypyrimidin-4-yl]cyclopropane-1-carbaldehyde

C13H15N5O2 — CID 89486865

IUPACcis-(1R,2R)-2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methoxypyrimidin-4-yl]cyclopropane-1-carbaldehyde
SMILESCOc1nc([C@@H]2C[C@H]2C=O)cc(-n2nc(C)nc2C)n1
InChIInChI=1S/C13H15N5O2/c1-7-14-8(2)18(17-7)12-5-11(10-4-9(10)6-19)15-13(16-12)20-3/h5-6,9-10H,4H2,1-3H3/t9-,10+/m0/s1
InChIKeyGGIORNLGLXUMFQ-VHSXEESVSA-N
MW273.30 g/mol
LogP0.99
Rot. Bonds4

About cis-(1R,2R)-2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methoxypyrimidin-4-yl]cyclopropane-1-carbaldehyde

cis-(1R,2R)-2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methoxypyrimidin-4-yl]cyclopropane-1-carbaldehyde (PubChem CID 89486865) has the molecular formula C13H15N5O2 and a molecular weight of 273.30 g/mol. Its IUPAC name is cis-(1R,2R)-2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methoxypyrimidin-4-yl]cyclopropane-1-carbaldehyde.

Molecular Properties

Compound Namecis-(1R,2R)-2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methoxypyrimidin-4-yl]cyclopropane-1-carbaldehyde
PubChem CID89486865
Molecular FormulaC13H15N5O2
Molecular Weight273.30 g/mol
Exact Mass273.12
IUPAC Namecis-(1R,2R)-2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methoxypyrimidin-4-yl]cyclopropane-1-carbaldehyde
SMILESCOc1nc([C@@H]2C[C@H]2C=O)cc(-n2nc(C)nc2C)n1
InChIInChI=1S/C13H15N5O2/c1-7-14-8(2)18(17-7)12-5-11(10-4-9(10)6-19)15-13(16-12)20-3/h5-6,9-10H,4H2,1-3H3/t9-,10+/m0/s1
InChIKeyGGIORNLGLXUMFQ-VHSXEESVSA-N
XLogP0.99
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2R)-2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methoxypyrimidin-4-yl]cyclopropane-1-carbaldehyde?
The IUPAC name of cis-(1R,2R)-2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methoxypyrimidin-4-yl]cyclopropane-1-carbaldehyde (CID 89486865) is cis-(1R,2R)-2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methoxypyrimidin-4-yl]cyclopropane-1-carbaldehyde.
What is the SMILES notation for cis-(1R,2R)-2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methoxypyrimidin-4-yl]cyclopropane-1-carbaldehyde?
The canonical SMILES for cis-(1R,2R)-2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methoxypyrimidin-4-yl]cyclopropane-1-carbaldehyde is COc1nc([C@@H]2C[C@H]2C=O)cc(-n2nc(C)nc2C)n1.
What is the InChIKey of cis-(1R,2R)-2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methoxypyrimidin-4-yl]cyclopropane-1-carbaldehyde?
The InChIKey is GGIORNLGLXUMFQ-VHSXEESVSA-N. The full InChI is InChI=1S/C13H15N5O2/c1-7-14-8(2)18(17-7)12-5-11(10-4-9(10)6-19)15-13(16-12)20-3/h5-6,9-10H,4H2,1-3H3/t9-,10+/m0/s1.
What are the key properties of cis-(1R,2R)-2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methoxypyrimidin-4-yl]cyclopropane-1-carbaldehyde?
cis-(1R,2R)-2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methoxypyrimidin-4-yl]cyclopropane-1-carbaldehyde has a molecular weight of 273.30 g/mol, XLogP of 0.99, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2R)-2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methoxypyrimidin-4-yl]cyclopropane-1-carbaldehyde is sourced from PubChem (CID 89486865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).