ethyl 4-methyl-2-pent-1-ynylpyrimidine-5-carboxylate

C13H16N2O2 — CID 140943598

IUPACethyl 4-methyl-2-pent-1-ynylpyrimidine-5-carboxylate
SMILESCCCC#Cc1ncc(C(=O)OCC)c(C)n1
InChIInChI=1S/C13H16N2O2/c1-4-6-7-8-12-14-9-11(10(3)15-12)13(16)17-5-2/h9H,4-6H2,1-3H3
InChIKeyXPFJTQBDCPEHBX-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.11
Rot. Bonds3

About ethyl 4-methyl-2-pent-1-ynylpyrimidine-5-carboxylate

ethyl 4-methyl-2-pent-1-ynylpyrimidine-5-carboxylate (PubChem CID 140943598) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is ethyl 4-methyl-2-pent-1-ynylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-pent-1-ynylpyrimidine-5-carboxylate
PubChem CID140943598
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Nameethyl 4-methyl-2-pent-1-ynylpyrimidine-5-carboxylate
SMILESCCCC#Cc1ncc(C(=O)OCC)c(C)n1
InChIInChI=1S/C13H16N2O2/c1-4-6-7-8-12-14-9-11(10(3)15-12)13(16)17-5-2/h9H,4-6H2,1-3H3
InChIKeyXPFJTQBDCPEHBX-UHFFFAOYSA-N
XLogP2.11
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-ethoxycarbonyl-4-methylpyrimidin-2-olate
CID 171316032
ethyl 2-iodo-4-methylpyrimidine-5-carboxylate
CID 89308178
ethyl 2-(2-amino-2-oxoethyl)-4-methylpyrimidine-5-carboxylate
CID 102972424
ethyl 4-methyl-2-(propoxymethyl)pyrimidine-5-carboxylate
CID 102972374
ethyl 4-methyl-2-(methylsulfanylmethyl)pyrimidine-5-carboxylate
CID 102972473
ethyl 2-[(1-hydroxycyclopentyl)methylamino]-4-methylpyrimidine-5-carboxylate
CID 83180495
ethyl 2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-4-methylpyrimidine-5-carboxylate
CID 83178579
ethyl 2-[(1-hydroxy-2-methylpropan-2-yl)amino]-4-methylpyrimidine-5-carboxylate
CID 83178152
ethyl 2-[3-hydroxypropyl(methyl)amino]-4-methylpyrimidine-5-carboxylate
CID 114230720
ethyl 2-[(2-amino-2-methylpropyl)amino]-4-methylpyrimidine-5-carboxylate
CID 83181700
ethyl 2-(1-methoxy-2-methylpropyl)-4-methylpyrimidine-5-carboxylate
CID 102972388
ethyl 2-(2-ethoxybutan-2-yl)-4-methylpyrimidine-5-carboxylate
CID 102972538

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-pent-1-ynylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-methyl-2-pent-1-ynylpyrimidine-5-carboxylate (CID 140943598) is ethyl 4-methyl-2-pent-1-ynylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-pent-1-ynylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-pent-1-ynylpyrimidine-5-carboxylate is CCCC#Cc1ncc(C(=O)OCC)c(C)n1.
What is the InChIKey of ethyl 4-methyl-2-pent-1-ynylpyrimidine-5-carboxylate?
The InChIKey is XPFJTQBDCPEHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-4-6-7-8-12-14-9-11(10(3)15-12)13(16)17-5-2/h9H,4-6H2,1-3H3.
What are the key properties of ethyl 4-methyl-2-pent-1-ynylpyrimidine-5-carboxylate?
ethyl 4-methyl-2-pent-1-ynylpyrimidine-5-carboxylate has a molecular weight of 232.28 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-pent-1-ynylpyrimidine-5-carboxylate is sourced from PubChem (CID 140943598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).