[2-oxo-2-(pyrimidin-2-ylamino)ethyl] 3,5-dimethoxybenzoate

C15H15N3O5 — CID 2362295

IUPAC[2-oxo-2-(pyrimidin-2-ylamino)ethyl] 3,5-dimethoxybenzoate
SMILESCOc1cc(OC)cc(C(=O)OCC(=O)Nc2ncccn2)c1
InChIInChI=1S/C15H15N3O5/c1-21-11-6-10(7-12(8-11)22-2)14(20)23-9-13(19)18-15-16-4-3-5-17-15/h3-8H,9H2,1-2H3,(H,16,17,18,19)
InChIKeySHAWMZKUQNBUIU-UHFFFAOYSA-N
MW317.30 g/mol
LogP1.29
Rot. Bonds6

About [2-oxo-2-(pyrimidin-2-ylamino)ethyl] 3,5-dimethoxybenzoate

[2-oxo-2-(pyrimidin-2-ylamino)ethyl] 3,5-dimethoxybenzoate (PubChem CID 2362295) has the molecular formula C15H15N3O5 and a molecular weight of 317.30 g/mol. Its IUPAC name is [2-oxo-2-(pyrimidin-2-ylamino)ethyl] 3,5-dimethoxybenzoate.

Molecular Properties

Compound Name[2-oxo-2-(pyrimidin-2-ylamino)ethyl] 3,5-dimethoxybenzoate
PubChem CID2362295
Molecular FormulaC15H15N3O5
Molecular Weight317.30 g/mol
Exact Mass317.10
IUPAC Name[2-oxo-2-(pyrimidin-2-ylamino)ethyl] 3,5-dimethoxybenzoate
SMILESCOc1cc(OC)cc(C(=O)OCC(=O)Nc2ncccn2)c1
InChIInChI=1S/C15H15N3O5/c1-21-11-6-10(7-12(8-11)22-2)14(20)23-9-13(19)18-15-16-4-3-5-17-15/h3-8H,9H2,1-2H3,(H,16,17,18,19)
InChIKeySHAWMZKUQNBUIU-UHFFFAOYSA-N
XLogP1.29
TPSA99.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[(4,6-Dimethoxypyrimidin-2-yl)amino]-2-oxoethyl] 3,4-diethoxybenzoate
CID 2570985
[2-Oxo-2-(pyrimidin-2-ylamino)ethyl] 3-(difluoromethoxy)benzoate
CID 2410139
[2-Oxo-2-(pyrimidin-2-ylamino)ethyl] 3,5-dimethylbenzoate
CID 2560830
2-Oxo-2-[(pyrimidin-2-yl)amino]ethyl 4-(trifluoromethoxy)benzoate
CID 9441888
methyl (Z)-3-(3,5-dimethoxyphenyl)-2-[(E)-3-oxo-1-phenyl-3-(pyrimidin-2-ylamino)prop-1-en-2-yl]but-2-enoate
CID 44562710
methyl (Z)-3-(3,5-dimethoxyphenyl)-2-[(E)-3-oxo-1-phenyl-3-(pyrimidin-2-ylamino)prop-1-en-2-yl]but-2-enoate;hydrochloride
CID 46233665
3,5-dimethoxy-N-[3-(pyrimidin-2-ylamino)propyl]benzamide
CID 53527316
[2-Oxo-2-(pyrimidin-2-ylamino)ethyl] 4-phenoxybenzoate
CID 2560821
3-[(2-fluorophenyl)methoxy]-5-propan-2-yloxy-N-pyrimidin-4-ylbenzamide
CID 59735771
Methyl 3,5-bis(2,2-dimethylpropanoyloxy)-4-[di(propan-2-yl)-pyrimidin-2-ylsilyl]benzoate
CID 57386981
[3-(2,2-Dimethylpropanoyloxy)-2-[di(propan-2-yl)-pyrimidin-2-ylsilyl]-5-formylphenyl] 2,2-dimethylpropanoate
CID 135067052
[5-Acetyl-3-(2,2-dimethylpropanoyloxy)-2-[di(propan-2-yl)-pyrimidin-2-ylsilyl]phenyl] 2,2-dimethylpropanoate
CID 135069270

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(pyrimidin-2-ylamino)ethyl] 3,5-dimethoxybenzoate?
The IUPAC name of [2-oxo-2-(pyrimidin-2-ylamino)ethyl] 3,5-dimethoxybenzoate (CID 2362295) is [2-oxo-2-(pyrimidin-2-ylamino)ethyl] 3,5-dimethoxybenzoate.
What is the SMILES notation for [2-oxo-2-(pyrimidin-2-ylamino)ethyl] 3,5-dimethoxybenzoate?
The canonical SMILES for [2-oxo-2-(pyrimidin-2-ylamino)ethyl] 3,5-dimethoxybenzoate is COc1cc(OC)cc(C(=O)OCC(=O)Nc2ncccn2)c1.
What is the InChIKey of [2-oxo-2-(pyrimidin-2-ylamino)ethyl] 3,5-dimethoxybenzoate?
The InChIKey is SHAWMZKUQNBUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O5/c1-21-11-6-10(7-12(8-11)22-2)14(20)23-9-13(19)18-15-16-4-3-5-17-15/h3-8H,9H2,1-2H3,(H,16,17,18,19).
What are the key properties of [2-oxo-2-(pyrimidin-2-ylamino)ethyl] 3,5-dimethoxybenzoate?
[2-oxo-2-(pyrimidin-2-ylamino)ethyl] 3,5-dimethoxybenzoate has a molecular weight of 317.30 g/mol, XLogP of 1.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(pyrimidin-2-ylamino)ethyl] 3,5-dimethoxybenzoate is sourced from PubChem (CID 2362295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).