methyl 6-pyrimidin-4-ylhexanoate

C11H16N2O2 — CID 155251569

IUPACmethyl 6-pyrimidin-4-ylhexanoate
SMILESCOC(=O)CCCCCc1ccncn1
InChIInChI=1S/C11H16N2O2/c1-15-11(14)6-4-2-3-5-10-7-8-12-9-13-10/h7-9H,2-6H2,1H3
InChIKeyYGRSQWPVBJZPEV-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.75
Rot. Bonds6

About methyl 6-pyrimidin-4-ylhexanoate

methyl 6-pyrimidin-4-ylhexanoate (PubChem CID 155251569) has the molecular formula C11H16N2O2 and a molecular weight of 208.26 g/mol. Its IUPAC name is methyl 6-pyrimidin-4-ylhexanoate.

Molecular Properties

Compound Namemethyl 6-pyrimidin-4-ylhexanoate
PubChem CID155251569
Molecular FormulaC11H16N2O2
Molecular Weight208.26 g/mol
Exact Mass208.12
IUPAC Namemethyl 6-pyrimidin-4-ylhexanoate
SMILESCOC(=O)CCCCCc1ccncn1
InChIInChI=1S/C11H16N2O2/c1-15-11(14)6-4-2-3-5-10-7-8-12-9-13-10/h7-9H,2-6H2,1H3
InChIKeyYGRSQWPVBJZPEV-UHFFFAOYSA-N
XLogP1.75
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(7-bromoheptyl)pyrimidine
CID 171785163
methyl 5-(1,8-naphthyridin-2-yl)pentanoate
CID 11447926
methyl 6-isoquinolin-1-ylhexanoate
CID 18979293
methyl 6-(5-hydroxy-6-methyl-2-pyridinyl)hexanoate
CID 14312862
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl dotriacontanedioate
CID 14325565
dimethyl tricosanedioate
CID 12632762
methyl 6-(pyridine-4-carbonylamino)hexanoate
CID 39070425
methyl 3-pyridin-4-ylpropanoate
CID 3704115
ethyl 12-pyridin-2-yldodecanoate
CID 3298183
N-(2-methoxyethyl)-2-pyrimidin-4-ylethanamine
CID 64867710
methyl 9-[5-(3-methoxy-3-oxopropyl)thiophen-2-yl]nonanoate
CID 10735941

Frequently Asked Questions

What is the IUPAC name of methyl 6-pyrimidin-4-ylhexanoate?
The IUPAC name of methyl 6-pyrimidin-4-ylhexanoate (CID 155251569) is methyl 6-pyrimidin-4-ylhexanoate.
What is the SMILES notation for methyl 6-pyrimidin-4-ylhexanoate?
The canonical SMILES for methyl 6-pyrimidin-4-ylhexanoate is COC(=O)CCCCCc1ccncn1.
What is the InChIKey of methyl 6-pyrimidin-4-ylhexanoate?
The InChIKey is YGRSQWPVBJZPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2/c1-15-11(14)6-4-2-3-5-10-7-8-12-9-13-10/h7-9H,2-6H2,1H3.
What are the key properties of methyl 6-pyrimidin-4-ylhexanoate?
methyl 6-pyrimidin-4-ylhexanoate has a molecular weight of 208.26 g/mol, XLogP of 1.75, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-pyrimidin-4-ylhexanoate is sourced from PubChem (CID 155251569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).