2-chloroethyl 3-(4,6-dimethoxypyrimidin-2-yl)oxypyridine-2-carboxylate

C14H14ClN3O5 — CID 14425856

IUPAC2-chloroethyl 3-(4,6-dimethoxypyrimidin-2-yl)oxypyridine-2-carboxylate
SMILESCOc1cc(OC)nc(Oc2cccnc2C(=O)OCCCl)n1
InChIInChI=1S/C14H14ClN3O5/c1-20-10-8-11(21-2)18-14(17-10)23-9-4-3-6-16-12(9)13(19)22-7-5-15/h3-4,6,8H,5,7H2,1-2H3
InChIKeyPBOLVBMNGWIZIF-UHFFFAOYSA-N
MW339.74 g/mol
LogP2.08
Rot. Bonds7

About 2-chloroethyl 3-(4,6-dimethoxypyrimidin-2-yl)oxypyridine-2-carboxylate

2-chloroethyl 3-(4,6-dimethoxypyrimidin-2-yl)oxypyridine-2-carboxylate (PubChem CID 14425856) has the molecular formula C14H14ClN3O5 and a molecular weight of 339.74 g/mol. Its IUPAC name is 2-chloroethyl 3-(4,6-dimethoxypyrimidin-2-yl)oxypyridine-2-carboxylate.

Molecular Properties

Compound Name2-chloroethyl 3-(4,6-dimethoxypyrimidin-2-yl)oxypyridine-2-carboxylate
PubChem CID14425856
Molecular FormulaC14H14ClN3O5
Molecular Weight339.74 g/mol
Exact Mass339.06
IUPAC Name2-chloroethyl 3-(4,6-dimethoxypyrimidin-2-yl)oxypyridine-2-carboxylate
SMILESCOc1cc(OC)nc(Oc2cccnc2C(=O)OCCCl)n1
InChIInChI=1S/C14H14ClN3O5/c1-20-10-8-11(21-2)18-14(17-10)23-9-4-3-6-16-12(9)13(19)22-7-5-15/h3-4,6,8H,5,7H2,1-2H3
InChIKeyPBOLVBMNGWIZIF-UHFFFAOYSA-N
XLogP2.08
TPSA92.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.74
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(4,6-dimethoxypyrimidin-2-yl)oxypyridine-2-carboxylate
CID 14425834
methyl 2-[[3-(4,6-dimethoxypyrimidin-2-yl)oxypyridine-2-carbonyl]amino]-3-methylbutanoate
CID 3528773
(nonan-5-ylideneamino) 3-(4,6-dimethoxypyrimidin-2-yl)oxypyridine-2-carboxylate
CID 14648785
3-(4,6-dimethoxypyrimidin-2-yl)oxypyridin-2-amine
CID 52934007
N-(1-amino-4-methyl-1-oxopentan-2-yl)-3-(4,6-dimethoxypyrimidin-2-yl)oxypyridine-2-carboxamide
CID 4642395
methyl (2S)-2-[[3-(4,6-dimethoxypyrimidin-2-yl)oxypyridine-2-carbonyl]amino]-3-phenylpropanoate
CID 20788857
methyl 3-(4,6-dimethoxypyrimidin-2-yl)oxy-6-(pyridine-2-carbonylamino)pyridine-2-carboxylate
CID 15239990
ethyl 1-[3-(4,6-dimethoxypyrimidin-2-yl)oxypyridine-2-carbonyl]-4-hydroxypyrrolidine-2-carboxylate
CID 4132448
sodium;2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoate;2-pyrimidin-2-yloxypyrimidine
CID 70290550
[2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]phenyl]methanol
CID 54218781
2-[2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]phenyl]ethyl ethyl carbonate
CID 141043320
2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]aniline
CID 134106660

Frequently Asked Questions

What is the IUPAC name of 2-chloroethyl 3-(4,6-dimethoxypyrimidin-2-yl)oxypyridine-2-carboxylate?
The IUPAC name of 2-chloroethyl 3-(4,6-dimethoxypyrimidin-2-yl)oxypyridine-2-carboxylate (CID 14425856) is 2-chloroethyl 3-(4,6-dimethoxypyrimidin-2-yl)oxypyridine-2-carboxylate.
What is the SMILES notation for 2-chloroethyl 3-(4,6-dimethoxypyrimidin-2-yl)oxypyridine-2-carboxylate?
The canonical SMILES for 2-chloroethyl 3-(4,6-dimethoxypyrimidin-2-yl)oxypyridine-2-carboxylate is COc1cc(OC)nc(Oc2cccnc2C(=O)OCCCl)n1.
What is the InChIKey of 2-chloroethyl 3-(4,6-dimethoxypyrimidin-2-yl)oxypyridine-2-carboxylate?
The InChIKey is PBOLVBMNGWIZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O5/c1-20-10-8-11(21-2)18-14(17-10)23-9-4-3-6-16-12(9)13(19)22-7-5-15/h3-4,6,8H,5,7H2,1-2H3.
What are the key properties of 2-chloroethyl 3-(4,6-dimethoxypyrimidin-2-yl)oxypyridine-2-carboxylate?
2-chloroethyl 3-(4,6-dimethoxypyrimidin-2-yl)oxypyridine-2-carboxylate has a molecular weight of 339.74 g/mol, XLogP of 2.08, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethyl 3-(4,6-dimethoxypyrimidin-2-yl)oxypyridine-2-carboxylate is sourced from PubChem (CID 14425856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).