ethyl 4-[2-(methylamino)pyrimidin-5-yl]but-3-ynoate

C11H13N3O2 — CID 170471040

IUPACethyl 4-[2-(methylamino)pyrimidin-5-yl]but-3-ynoate
SMILESCCOC(=O)CC#Cc1cnc(NC)nc1
InChIInChI=1S/C11H13N3O2/c1-3-16-10(15)6-4-5-9-7-13-11(12-2)14-8-9/h7-8H,3,6H2,1-2H3,(H,12,13,14)
InChIKeyQHOINLHHDGWKJB-UHFFFAOYSA-N
MW219.24 g/mol
LogP0.82
Rot. Bonds3

About ethyl 4-[2-(methylamino)pyrimidin-5-yl]but-3-ynoate

ethyl 4-[2-(methylamino)pyrimidin-5-yl]but-3-ynoate (PubChem CID 170471040) has the molecular formula C11H13N3O2 and a molecular weight of 219.24 g/mol. Its IUPAC name is ethyl 4-[2-(methylamino)pyrimidin-5-yl]but-3-ynoate.

Molecular Properties

Compound Nameethyl 4-[2-(methylamino)pyrimidin-5-yl]but-3-ynoate
PubChem CID170471040
Molecular FormulaC11H13N3O2
Molecular Weight219.24 g/mol
Exact Mass219.10
IUPAC Nameethyl 4-[2-(methylamino)pyrimidin-5-yl]but-3-ynoate
SMILESCCOC(=O)CC#Cc1cnc(NC)nc1
InChIInChI=1S/C11H13N3O2/c1-3-16-10(15)6-4-5-9-7-13-11(12-2)14-8-9/h7-8H,3,6H2,1-2H3,(H,12,13,14)
InChIKeyQHOINLHHDGWKJB-UHFFFAOYSA-N
XLogP0.82
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(1H-pyrazolo[4,5-b]pyridin-6-yl)but-3-ynoate
CID 170471411
ethyl 4-(5-chloropyrimidin-2-yl)but-3-ynoate
CID 170472287
ethyl 4-(1H-pyrrolo[3,2-b]pyridin-6-yl)but-3-ynoate
CID 170471391
ethyl 4-(6-amino-5-nitro-3-pyridinyl)but-3-ynoate
CID 170471739
ethyl 4-(2-chloro-4-pyridinyl)but-3-ynoate
CID 170470717
ethyl 4-(6-chloro-4-methyl-3-pyridinyl)but-3-ynoate
CID 170470946
ethyl 4-[5-(hydroxymethyl)-3-pyridinyl]but-3-ynoate
CID 170471004
ethyl 4-(3,5-diformylphenyl)but-3-ynoate
CID 170471533
4-(2-ethoxypyrimidin-5-yl)but-3-ynamide
CID 170473023
ethyl 4-(4,5-diamino-3-pyridinyl)but-3-ynoate
CID 170471038
4-(2-methoxypyrimidin-5-yl)but-3-ynamide
CID 170472712
ethyl 4-(6-methylpyrazin-2-yl)but-3-ynoate
CID 170470688

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(methylamino)pyrimidin-5-yl]but-3-ynoate?
The IUPAC name of ethyl 4-[2-(methylamino)pyrimidin-5-yl]but-3-ynoate (CID 170471040) is ethyl 4-[2-(methylamino)pyrimidin-5-yl]but-3-ynoate.
What is the SMILES notation for ethyl 4-[2-(methylamino)pyrimidin-5-yl]but-3-ynoate?
The canonical SMILES for ethyl 4-[2-(methylamino)pyrimidin-5-yl]but-3-ynoate is CCOC(=O)CC#Cc1cnc(NC)nc1.
What is the InChIKey of ethyl 4-[2-(methylamino)pyrimidin-5-yl]but-3-ynoate?
The InChIKey is QHOINLHHDGWKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2/c1-3-16-10(15)6-4-5-9-7-13-11(12-2)14-8-9/h7-8H,3,6H2,1-2H3,(H,12,13,14).
What are the key properties of ethyl 4-[2-(methylamino)pyrimidin-5-yl]but-3-ynoate?
ethyl 4-[2-(methylamino)pyrimidin-5-yl]but-3-ynoate has a molecular weight of 219.24 g/mol, XLogP of 0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(methylamino)pyrimidin-5-yl]but-3-ynoate is sourced from PubChem (CID 170471040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).