[(3R)-2,2-dimethylhex-5-yn-3-yl] 4-methylpyrimidine-5-carboxylate

C14H18N2O2 — CID 99712638

IUPAC[(3R)-2,2-dimethylhex-5-yn-3-yl] 4-methylpyrimidine-5-carboxylate
SMILESC#CC[C@@H](OC(=O)c1cncnc1C)C(C)(C)C
InChIInChI=1S/C14H18N2O2/c1-6-7-12(14(3,4)5)18-13(17)11-8-15-9-16-10(11)2/h1,8-9,12H,7H2,2-5H3/t12-/m1/s1
InChIKeyWNPCEKHQDPGFIF-GFCCVEGCSA-N
MW246.31 g/mol
LogP2.38
Rot. Bonds3

About [(3R)-2,2-dimethylhex-5-yn-3-yl] 4-methylpyrimidine-5-carboxylate

[(3R)-2,2-dimethylhex-5-yn-3-yl] 4-methylpyrimidine-5-carboxylate (PubChem CID 99712638) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is [(3R)-2,2-dimethylhex-5-yn-3-yl] 4-methylpyrimidine-5-carboxylate.

Molecular Properties

Compound Name[(3R)-2,2-dimethylhex-5-yn-3-yl] 4-methylpyrimidine-5-carboxylate
PubChem CID99712638
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name[(3R)-2,2-dimethylhex-5-yn-3-yl] 4-methylpyrimidine-5-carboxylate
SMILESC#CC[C@@H](OC(=O)c1cncnc1C)C(C)(C)C
InChIInChI=1S/C14H18N2O2/c1-6-7-12(14(3,4)5)18-13(17)11-8-15-9-16-10(11)2/h1,8-9,12H,7H2,2-5H3/t12-/m1/s1
InChIKeyWNPCEKHQDPGFIF-GFCCVEGCSA-N
XLogP2.38
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R)-2,2-dimethylhex-5-yn-3-yl] 4-methylpyrimidine-5-carboxylate?
The IUPAC name of [(3R)-2,2-dimethylhex-5-yn-3-yl] 4-methylpyrimidine-5-carboxylate (CID 99712638) is [(3R)-2,2-dimethylhex-5-yn-3-yl] 4-methylpyrimidine-5-carboxylate.
What is the SMILES notation for [(3R)-2,2-dimethylhex-5-yn-3-yl] 4-methylpyrimidine-5-carboxylate?
The canonical SMILES for [(3R)-2,2-dimethylhex-5-yn-3-yl] 4-methylpyrimidine-5-carboxylate is C#CC[C@@H](OC(=O)c1cncnc1C)C(C)(C)C.
What is the InChIKey of [(3R)-2,2-dimethylhex-5-yn-3-yl] 4-methylpyrimidine-5-carboxylate?
The InChIKey is WNPCEKHQDPGFIF-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-6-7-12(14(3,4)5)18-13(17)11-8-15-9-16-10(11)2/h1,8-9,12H,7H2,2-5H3/t12-/m1/s1.
What are the key properties of [(3R)-2,2-dimethylhex-5-yn-3-yl] 4-methylpyrimidine-5-carboxylate?
[(3R)-2,2-dimethylhex-5-yn-3-yl] 4-methylpyrimidine-5-carboxylate has a molecular weight of 246.31 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-2,2-dimethylhex-5-yn-3-yl] 4-methylpyrimidine-5-carboxylate is sourced from PubChem (CID 99712638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).