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

C14H17N5O — CID 89493362

IUPACcis-(1S,2S)-2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-ethylpyrimidin-4-yl]cyclopropane-1-carbaldehyde
SMILESCCc1nc([C@H]2C[C@@H]2C=O)cc(-n2nc(C)nc2C)n1
InChIInChI=1S/C14H17N5O/c1-4-13-16-12(11-5-10(11)7-20)6-14(17-13)19-9(3)15-8(2)18-19/h6-7,10-11H,4-5H2,1-3H3/t10-,11+/m1/s1
InChIKeyMKVARQJFDRILNN-MNOVXSKESA-N
MW271.32 g/mol
LogP1.54
Rot. Bonds4

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

cis-(1S,2S)-2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-ethylpyrimidin-4-yl]cyclopropane-1-carbaldehyde (PubChem CID 89493362) has the molecular formula C14H17N5O and a molecular weight of 271.32 g/mol. Its IUPAC name is cis-(1S,2S)-2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-ethylpyrimidin-4-yl]cyclopropane-1-carbaldehyde.

Molecular Properties

Compound Namecis-(1S,2S)-2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-ethylpyrimidin-4-yl]cyclopropane-1-carbaldehyde
PubChem CID89493362
Molecular FormulaC14H17N5O
Molecular Weight271.32 g/mol
Exact Mass271.14
IUPAC Namecis-(1S,2S)-2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-ethylpyrimidin-4-yl]cyclopropane-1-carbaldehyde
SMILESCCc1nc([C@H]2C[C@@H]2C=O)cc(-n2nc(C)nc2C)n1
InChIInChI=1S/C14H17N5O/c1-4-13-16-12(11-5-10(11)7-20)6-14(17-13)19-9(3)15-8(2)18-19/h6-7,10-11H,4-5H2,1-3H3/t10-,11+/m1/s1
InChIKeyMKVARQJFDRILNN-MNOVXSKESA-N
XLogP1.54
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(1S,2S)-2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-ethylpyrimidin-4-yl]cyclopropane-1-carbaldehyde?
The IUPAC name of cis-(1S,2S)-2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-ethylpyrimidin-4-yl]cyclopropane-1-carbaldehyde (CID 89493362) is cis-(1S,2S)-2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-ethylpyrimidin-4-yl]cyclopropane-1-carbaldehyde.
What is the SMILES notation for cis-(1S,2S)-2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-ethylpyrimidin-4-yl]cyclopropane-1-carbaldehyde?
The canonical SMILES for cis-(1S,2S)-2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-ethylpyrimidin-4-yl]cyclopropane-1-carbaldehyde is CCc1nc([C@H]2C[C@@H]2C=O)cc(-n2nc(C)nc2C)n1.
What is the InChIKey of cis-(1S,2S)-2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-ethylpyrimidin-4-yl]cyclopropane-1-carbaldehyde?
The InChIKey is MKVARQJFDRILNN-MNOVXSKESA-N. The full InChI is InChI=1S/C14H17N5O/c1-4-13-16-12(11-5-10(11)7-20)6-14(17-13)19-9(3)15-8(2)18-19/h6-7,10-11H,4-5H2,1-3H3/t10-,11+/m1/s1.
What are the key properties of cis-(1S,2S)-2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-ethylpyrimidin-4-yl]cyclopropane-1-carbaldehyde?
cis-(1S,2S)-2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-ethylpyrimidin-4-yl]cyclopropane-1-carbaldehyde has a molecular weight of 271.32 g/mol, XLogP of 1.54, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-ethylpyrimidin-4-yl]cyclopropane-1-carbaldehyde is sourced from PubChem (CID 89493362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).