ethyl 2-[2-(1,3-benzoxazol-2-ylamino)-6-oxo-1H-pyrimidin-4-yl]acetate

C15H14N4O4 — CID 135445826

IUPACethyl 2-[2-(1,3-benzoxazol-2-ylamino)-6-oxo-1H-pyrimidin-4-yl]acetate
SMILESCCOC(=O)Cc1cc(=O)[nH]c(Nc2nc3ccccc3o2)n1
InChIInChI=1S/C15H14N4O4/c1-2-22-13(21)8-9-7-12(20)18-14(16-9)19-15-17-10-5-3-4-6-11(10)23-15/h3-7H,2,8H2,1H3,(H2,16,17,18,19,20)
InChIKeyGLOVNXHMWBECAR-UHFFFAOYSA-N
MW314.30 g/mol
LogP1.76
Rot. Bonds5

About ethyl 2-[2-(1,3-benzoxazol-2-ylamino)-6-oxo-1H-pyrimidin-4-yl]acetate

ethyl 2-[2-(1,3-benzoxazol-2-ylamino)-6-oxo-1H-pyrimidin-4-yl]acetate (PubChem CID 135445826) has the molecular formula C15H14N4O4 and a molecular weight of 314.30 g/mol. Its IUPAC name is ethyl 2-[2-(1,3-benzoxazol-2-ylamino)-6-oxo-1H-pyrimidin-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(1,3-benzoxazol-2-ylamino)-6-oxo-1H-pyrimidin-4-yl]acetate
PubChem CID135445826
Molecular FormulaC15H14N4O4
Molecular Weight314.30 g/mol
Exact Mass314.10
IUPAC Nameethyl 2-[2-(1,3-benzoxazol-2-ylamino)-6-oxo-1H-pyrimidin-4-yl]acetate
SMILESCCOC(=O)Cc1cc(=O)[nH]c(Nc2nc3ccccc3o2)n1
InChIInChI=1S/C15H14N4O4/c1-2-22-13(21)8-9-7-12(20)18-14(16-9)19-15-17-10-5-3-4-6-11(10)23-15/h3-7H,2,8H2,1H3,(H2,16,17,18,19,20)
InChIKeyGLOVNXHMWBECAR-UHFFFAOYSA-N
XLogP1.76
TPSA110.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-(1,3-benzoxazol-2-ylamino)pyridine-4-carboxylate
CID 108773587
ethyl 2-cinnolin-3-ylacetate
CID 150533502
ethyl 2-(2-ethylsulfanyl-6-oxo-1H-pyrimidin-4-yl)acetate
CID 136736996
diethyl 2-[(1,3-benzoxazol-2-ylamino)methylidene]propanedioate
CID 12529566
1-O-ethyl 4-O-methyl (2R)-2-(1,3-benzoxazol-2-ylamino)butanedioate
CID 640725
ethyl 3-[[4-(2-methoxy-2-oxoethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate
CID 135780549
methyl 3-(1,3-benzoxazol-2-ylamino)propanoate
CID 47277708
methyl 3-(1,3-benzoxazol-2-ylamino)-2-methylpropanoate
CID 67445136
2-[4-(1,3-benzoxazol-2-ylamino)-2,5-dichlorophenyl]acetic acid
CID 58984866
ethyl 2-(1,3-benzoxazol-2-yl)-2-sulfanylacetate
CID 121221429
N-(3-ethoxyphenyl)-1,3-benzoxazol-2-amine
CID 53419157
2-(1,3-benzoxazol-2-ylamino)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 135436391

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(1,3-benzoxazol-2-ylamino)-6-oxo-1H-pyrimidin-4-yl]acetate?
The IUPAC name of ethyl 2-[2-(1,3-benzoxazol-2-ylamino)-6-oxo-1H-pyrimidin-4-yl]acetate (CID 135445826) is ethyl 2-[2-(1,3-benzoxazol-2-ylamino)-6-oxo-1H-pyrimidin-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(1,3-benzoxazol-2-ylamino)-6-oxo-1H-pyrimidin-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-(1,3-benzoxazol-2-ylamino)-6-oxo-1H-pyrimidin-4-yl]acetate is CCOC(=O)Cc1cc(=O)[nH]c(Nc2nc3ccccc3o2)n1.
What is the InChIKey of ethyl 2-[2-(1,3-benzoxazol-2-ylamino)-6-oxo-1H-pyrimidin-4-yl]acetate?
The InChIKey is GLOVNXHMWBECAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O4/c1-2-22-13(21)8-9-7-12(20)18-14(16-9)19-15-17-10-5-3-4-6-11(10)23-15/h3-7H,2,8H2,1H3,(H2,16,17,18,19,20).
What are the key properties of ethyl 2-[2-(1,3-benzoxazol-2-ylamino)-6-oxo-1H-pyrimidin-4-yl]acetate?
ethyl 2-[2-(1,3-benzoxazol-2-ylamino)-6-oxo-1H-pyrimidin-4-yl]acetate has a molecular weight of 314.30 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(1,3-benzoxazol-2-ylamino)-6-oxo-1H-pyrimidin-4-yl]acetate is sourced from PubChem (CID 135445826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).