(nonan-5-ylideneamino) 3-(4,6-dimethoxypyrimidin-2-yl)oxypyridine-2-carboxylate

C21H28N4O5 — CID 14648785

IUPAC(nonan-5-ylideneamino) 3-(4,6-dimethoxypyrimidin-2-yl)oxypyridine-2-carboxylate
SMILESCCCCC(CCCC)=NOC(=O)c1ncccc1Oc1nc(OC)cc(OC)n1
InChIInChI=1S/C21H28N4O5/c1-5-7-10-15(11-8-6-2)25-30-20(26)19-16(12-9-13-22-19)29-21-23-17(27-3)14-18(24-21)28-4/h9,12-14H,5-8,10-11H2,1-4H3
InChIKeyJGIVMRCNZDBSNY-UHFFFAOYSA-N
MW416.48 g/mol
LogP4.57
Rot. Bonds12

About (nonan-5-ylideneamino) 3-(4,6-dimethoxypyrimidin-2-yl)oxypyridine-2-carboxylate

(nonan-5-ylideneamino) 3-(4,6-dimethoxypyrimidin-2-yl)oxypyridine-2-carboxylate (PubChem CID 14648785) has the molecular formula C21H28N4O5 and a molecular weight of 416.48 g/mol. Its IUPAC name is (nonan-5-ylideneamino) 3-(4,6-dimethoxypyrimidin-2-yl)oxypyridine-2-carboxylate.

Molecular Properties

Compound Name(nonan-5-ylideneamino) 3-(4,6-dimethoxypyrimidin-2-yl)oxypyridine-2-carboxylate
PubChem CID14648785
Molecular FormulaC21H28N4O5
Molecular Weight416.48 g/mol
Exact Mass416.21
IUPAC Name(nonan-5-ylideneamino) 3-(4,6-dimethoxypyrimidin-2-yl)oxypyridine-2-carboxylate
SMILESCCCCC(CCCC)=NOC(=O)c1ncccc1Oc1nc(OC)cc(OC)n1
InChIInChI=1S/C21H28N4O5/c1-5-7-10-15(11-8-6-2)25-30-20(26)19-16(12-9-13-22-19)29-21-23-17(27-3)14-18(24-21)28-4/h9,12-14H,5-8,10-11H2,1-4H3
InChIKeyJGIVMRCNZDBSNY-UHFFFAOYSA-N
XLogP4.57
TPSA105.02 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(4,6-dimethoxypyrimidin-2-yl)oxypyridine-2-carboxylate
CID 14425834
2-chloroethyl 3-(4,6-dimethoxypyrimidin-2-yl)oxypyridine-2-carboxylate
CID 14425856
N-(1-amino-4-methyl-1-oxopentan-2-yl)-3-(4,6-dimethoxypyrimidin-2-yl)oxypyridine-2-carboxamide
CID 4642395
methyl 2-[[3-(4,6-dimethoxypyrimidin-2-yl)oxypyridine-2-carbonyl]amino]-3-methylbutanoate
CID 3528773
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
3-(4,6-dimethoxypyrimidin-2-yl)oxypyridin-2-amine
CID 52934007
N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-3-(4,6-dimethoxypyrimidin-2-yl)oxypyridine-2-carboxamide
CID 59380981
2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-pentylbenzoic acid
CID 67737510
ethyl 1-[3-(4,6-dimethoxypyrimidin-2-yl)oxypyridine-2-carbonyl]-4-hydroxypyrrolidine-2-carboxylate
CID 4132448
2-(4,6-dimethoxypyrimidin-2-yl)oxybenzenecarbothioic S-acid
CID 88600635
3-[(5,6-dimethyl-1,2,4-triazin-3-yl)oxy]pyridine-2-carboxylic acid
CID 114787467

Frequently Asked Questions

What is the IUPAC name of (nonan-5-ylideneamino) 3-(4,6-dimethoxypyrimidin-2-yl)oxypyridine-2-carboxylate?
The IUPAC name of (nonan-5-ylideneamino) 3-(4,6-dimethoxypyrimidin-2-yl)oxypyridine-2-carboxylate (CID 14648785) is (nonan-5-ylideneamino) 3-(4,6-dimethoxypyrimidin-2-yl)oxypyridine-2-carboxylate.
What is the SMILES notation for (nonan-5-ylideneamino) 3-(4,6-dimethoxypyrimidin-2-yl)oxypyridine-2-carboxylate?
The canonical SMILES for (nonan-5-ylideneamino) 3-(4,6-dimethoxypyrimidin-2-yl)oxypyridine-2-carboxylate is CCCCC(CCCC)=NOC(=O)c1ncccc1Oc1nc(OC)cc(OC)n1.
What is the InChIKey of (nonan-5-ylideneamino) 3-(4,6-dimethoxypyrimidin-2-yl)oxypyridine-2-carboxylate?
The InChIKey is JGIVMRCNZDBSNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O5/c1-5-7-10-15(11-8-6-2)25-30-20(26)19-16(12-9-13-22-19)29-21-23-17(27-3)14-18(24-21)28-4/h9,12-14H,5-8,10-11H2,1-4H3.
What are the key properties of (nonan-5-ylideneamino) 3-(4,6-dimethoxypyrimidin-2-yl)oxypyridine-2-carboxylate?
(nonan-5-ylideneamino) 3-(4,6-dimethoxypyrimidin-2-yl)oxypyridine-2-carboxylate has a molecular weight of 416.48 g/mol, XLogP of 4.57, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (nonan-5-ylideneamino) 3-(4,6-dimethoxypyrimidin-2-yl)oxypyridine-2-carboxylate is sourced from PubChem (CID 14648785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).