methyl 7-(2-chloro-4-ethenyl-6-methoxypyrimidin-5-yl)heptanoate

C15H21ClN2O3 — CID 154962257

IUPACmethyl 7-(2-chloro-4-ethenyl-6-methoxypyrimidin-5-yl)heptanoate
SMILESC=Cc1nc(Cl)nc(OC)c1CCCCCCC(=O)OC
InChIInChI=1S/C15H21ClN2O3/c1-4-12-11(14(21-3)18-15(16)17-12)9-7-5-6-8-10-13(19)20-2/h4H,1,5-10H2,2-3H3
InChIKeyFBVYTGGCTFCMIG-UHFFFAOYSA-N
MW312.80 g/mol
LogP3.45
Rot. Bonds9

About methyl 7-(2-chloro-4-ethenyl-6-methoxypyrimidin-5-yl)heptanoate

methyl 7-(2-chloro-4-ethenyl-6-methoxypyrimidin-5-yl)heptanoate (PubChem CID 154962257) has the molecular formula C15H21ClN2O3 and a molecular weight of 312.80 g/mol. Its IUPAC name is methyl 7-(2-chloro-4-ethenyl-6-methoxypyrimidin-5-yl)heptanoate.

Molecular Properties

Compound Namemethyl 7-(2-chloro-4-ethenyl-6-methoxypyrimidin-5-yl)heptanoate
PubChem CID154962257
Molecular FormulaC15H21ClN2O3
Molecular Weight312.80 g/mol
Exact Mass312.12
IUPAC Namemethyl 7-(2-chloro-4-ethenyl-6-methoxypyrimidin-5-yl)heptanoate
SMILESC=Cc1nc(Cl)nc(OC)c1CCCCCCC(=O)OC
InChIInChI=1S/C15H21ClN2O3/c1-4-12-11(14(21-3)18-15(16)17-12)9-7-5-6-8-10-13(19)20-2/h4H,1,5-10H2,2-3H3
InChIKeyFBVYTGGCTFCMIG-UHFFFAOYSA-N
XLogP3.45
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 7-(2-chloro-4-ethenyl-6-methoxypyrimidin-5-yl)heptanoate?
The IUPAC name of methyl 7-(2-chloro-4-ethenyl-6-methoxypyrimidin-5-yl)heptanoate (CID 154962257) is methyl 7-(2-chloro-4-ethenyl-6-methoxypyrimidin-5-yl)heptanoate.
What is the SMILES notation for methyl 7-(2-chloro-4-ethenyl-6-methoxypyrimidin-5-yl)heptanoate?
The canonical SMILES for methyl 7-(2-chloro-4-ethenyl-6-methoxypyrimidin-5-yl)heptanoate is C=Cc1nc(Cl)nc(OC)c1CCCCCCC(=O)OC.
What is the InChIKey of methyl 7-(2-chloro-4-ethenyl-6-methoxypyrimidin-5-yl)heptanoate?
The InChIKey is FBVYTGGCTFCMIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O3/c1-4-12-11(14(21-3)18-15(16)17-12)9-7-5-6-8-10-13(19)20-2/h4H,1,5-10H2,2-3H3.
What are the key properties of methyl 7-(2-chloro-4-ethenyl-6-methoxypyrimidin-5-yl)heptanoate?
methyl 7-(2-chloro-4-ethenyl-6-methoxypyrimidin-5-yl)heptanoate has a molecular weight of 312.80 g/mol, XLogP of 3.45, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(2-chloro-4-ethenyl-6-methoxypyrimidin-5-yl)heptanoate is sourced from PubChem (CID 154962257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).