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

C14H12N4O4 — CID 135401706

IUPACmethyl 2-[2-(1,3-benzoxazol-2-ylamino)-6-oxo-1H-pyrimidin-4-yl]acetate
SMILESCOC(=O)Cc1cc(=O)[nH]c(Nc2nc3ccccc3o2)n1
InChIInChI=1S/C14H12N4O4/c1-21-12(20)7-8-6-11(19)17-13(15-8)18-14-16-9-4-2-3-5-10(9)22-14/h2-6H,7H2,1H3,(H2,15,16,17,18,19)
InChIKeyXEGSTCHAOIVDPY-UHFFFAOYSA-N
MW300.27 g/mol
LogP1.37
Rot. Bonds4

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

methyl 2-[2-(1,3-benzoxazol-2-ylamino)-6-oxo-1H-pyrimidin-4-yl]acetate (PubChem CID 135401706) has the molecular formula C14H12N4O4 and a molecular weight of 300.27 g/mol. Its IUPAC name is methyl 2-[2-(1,3-benzoxazol-2-ylamino)-6-oxo-1H-pyrimidin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(1,3-benzoxazol-2-ylamino)-6-oxo-1H-pyrimidin-4-yl]acetate
PubChem CID135401706
Molecular FormulaC14H12N4O4
Molecular Weight300.27 g/mol
Exact Mass300.09
IUPAC Namemethyl 2-[2-(1,3-benzoxazol-2-ylamino)-6-oxo-1H-pyrimidin-4-yl]acetate
SMILESCOC(=O)Cc1cc(=O)[nH]c(Nc2nc3ccccc3o2)n1
InChIInChI=1S/C14H12N4O4/c1-21-12(20)7-8-6-11(19)17-13(15-8)18-14-16-9-4-2-3-5-10(9)22-14/h2-6H,7H2,1H3,(H2,15,16,17,18,19)
InChIKeyXEGSTCHAOIVDPY-UHFFFAOYSA-N
XLogP1.37
TPSA110.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-Aminobenzoxazole
CID 20707
1-(1,3-Benzoxazol-2-yl)guanidine
CID 222552
2-(Piperazin-1-yl)-1,3-benzoxazole
CID 647818
N-phenyl-1,3-benzoxazol-2-amine
CID 243391
N-(2-chlorophenyl)-1,3-benzoxazol-2-amine
CID 714839
N-Acetyl-N'-(5-methyl-benzooxazol-2-yl)-guanidine
CID 5762132
5-Methoxy-1,3-benzoxazol-2-amine
CID 46387
Benzoxazole, 2-amino-5-fluoro-
CID 15516
N-methyl-1,3-benzoxazol-2-amine
CID 590605
2-(1,3-Benzoxazol-2-ylamino)-5-spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]one
CID 664331
N-(4-Ethylphenyl)-5-methylbenzo[d]oxazol-2-amine
CID 24759786
N-(4-Ethylphenyl)benzo[d]oxazol-2-amine
CID 39918957

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(1,3-benzoxazol-2-ylamino)-6-oxo-1H-pyrimidin-4-yl]acetate?
The IUPAC name of methyl 2-[2-(1,3-benzoxazol-2-ylamino)-6-oxo-1H-pyrimidin-4-yl]acetate (CID 135401706) is methyl 2-[2-(1,3-benzoxazol-2-ylamino)-6-oxo-1H-pyrimidin-4-yl]acetate.
What is the SMILES notation for methyl 2-[2-(1,3-benzoxazol-2-ylamino)-6-oxo-1H-pyrimidin-4-yl]acetate?
The canonical SMILES for methyl 2-[2-(1,3-benzoxazol-2-ylamino)-6-oxo-1H-pyrimidin-4-yl]acetate is COC(=O)Cc1cc(=O)[nH]c(Nc2nc3ccccc3o2)n1.
What is the InChIKey of methyl 2-[2-(1,3-benzoxazol-2-ylamino)-6-oxo-1H-pyrimidin-4-yl]acetate?
The InChIKey is XEGSTCHAOIVDPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O4/c1-21-12(20)7-8-6-11(19)17-13(15-8)18-14-16-9-4-2-3-5-10(9)22-14/h2-6H,7H2,1H3,(H2,15,16,17,18,19).
What are the key properties of methyl 2-[2-(1,3-benzoxazol-2-ylamino)-6-oxo-1H-pyrimidin-4-yl]acetate?
methyl 2-[2-(1,3-benzoxazol-2-ylamino)-6-oxo-1H-pyrimidin-4-yl]acetate has a molecular weight of 300.27 g/mol, XLogP of 1.37, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(1,3-benzoxazol-2-ylamino)-6-oxo-1H-pyrimidin-4-yl]acetate is sourced from PubChem (CID 135401706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).