methyl 4-(4-methylpyrimidin-2-yl)but-3-ynoate

C10H10N2O2 — CID 170468907

IUPACmethyl 4-(4-methylpyrimidin-2-yl)but-3-ynoate
SMILESCOC(=O)CC#Cc1nccc(C)n1
InChIInChI=1S/C10H10N2O2/c1-8-6-7-11-9(12-8)4-3-5-10(13)14-2/h6-7H,5H2,1-2H3
InChIKeyWJXAWKYQCYGIFR-UHFFFAOYSA-N
MW190.20 g/mol
LogP0.70
Rot. Bonds1

About methyl 4-(4-methylpyrimidin-2-yl)but-3-ynoate

methyl 4-(4-methylpyrimidin-2-yl)but-3-ynoate (PubChem CID 170468907) has the molecular formula C10H10N2O2 and a molecular weight of 190.20 g/mol. Its IUPAC name is methyl 4-(4-methylpyrimidin-2-yl)but-3-ynoate.

Molecular Properties

Compound Namemethyl 4-(4-methylpyrimidin-2-yl)but-3-ynoate
PubChem CID170468907
Molecular FormulaC10H10N2O2
Molecular Weight190.20 g/mol
Exact Mass190.07
IUPAC Namemethyl 4-(4-methylpyrimidin-2-yl)but-3-ynoate
SMILESCOC(=O)CC#Cc1nccc(C)n1
InChIInChI=1S/C10H10N2O2/c1-8-6-7-11-9(12-8)4-3-5-10(13)14-2/h6-7H,5H2,1-2H3
InChIKeyWJXAWKYQCYGIFR-UHFFFAOYSA-N
XLogP0.70
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.20
LogP ≤ 50.70
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

3-(4-methylpyrimidin-2-yl)prop-2-yne-1-thiol
CID 169485983
methyl 4-(6-methylpyridazin-3-yl)but-3-ynoate
CID 170468903
methyl 4-(6-fluoro-2-methyl-3-pyridinyl)but-3-ynoate
CID 170469155
methyl 4-(6-methoxy-2-methyl-3-pyridinyl)but-3-ynoate
CID 170469567
methyl 4-(4-hydroxyphenyl)but-3-ynoate
CID 170468889
methyl 4-(2,6-dichloro-4-pyridinyl)but-3-ynoate
CID 170470553
methyl 4-quinolin-3-ylbut-3-ynoate
CID 170469663
methyl 4-(1H-1,2,4-triazol-5-yl)but-3-ynoate
CID 170468843
methyl 4-(6-formyl-3-pyridinyl)but-3-ynoate
CID 170469221
methyl 4-[4-[2-(dimethylamino)ethoxy]phenyl]but-3-ynoate
CID 170470382
methyl 4-(6-chloro-4-methyl-3-pyridinyl)but-3-ynoate
CID 170469162
methyl 4-(4-hydroxy-3-methylphenyl)but-3-ynoate
CID 170469065

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-methylpyrimidin-2-yl)but-3-ynoate?
The IUPAC name of methyl 4-(4-methylpyrimidin-2-yl)but-3-ynoate (CID 170468907) is methyl 4-(4-methylpyrimidin-2-yl)but-3-ynoate.
What is the SMILES notation for methyl 4-(4-methylpyrimidin-2-yl)but-3-ynoate?
The canonical SMILES for methyl 4-(4-methylpyrimidin-2-yl)but-3-ynoate is COC(=O)CC#Cc1nccc(C)n1.
What is the InChIKey of methyl 4-(4-methylpyrimidin-2-yl)but-3-ynoate?
The InChIKey is WJXAWKYQCYGIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O2/c1-8-6-7-11-9(12-8)4-3-5-10(13)14-2/h6-7H,5H2,1-2H3.
What are the key properties of methyl 4-(4-methylpyrimidin-2-yl)but-3-ynoate?
methyl 4-(4-methylpyrimidin-2-yl)but-3-ynoate has a molecular weight of 190.20 g/mol, XLogP of 0.70, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-methylpyrimidin-2-yl)but-3-ynoate is sourced from PubChem (CID 170468907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).