methyl 2-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-2-phenylacetate

C14H14BrN3O3 — CID 106997695

IUPACmethyl 2-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-2-phenylacetate
SMILESCOC(=O)C(Nc1ncc(Br)c(OC)n1)c1ccccc1
InChIInChI=1S/C14H14BrN3O3/c1-20-12-10(15)8-16-14(18-12)17-11(13(19)21-2)9-6-4-3-5-7-9/h3-8,11H,1-2H3,(H,16,17,18)
InChIKeyDJWZVYNQSAJEKJ-UHFFFAOYSA-N
MW352.19 g/mol
LogP2.57
Rot. Bonds5

About methyl 2-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-2-phenylacetate

methyl 2-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-2-phenylacetate (PubChem CID 106997695) has the molecular formula C14H14BrN3O3 and a molecular weight of 352.19 g/mol. Its IUPAC name is methyl 2-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-2-phenylacetate.

Molecular Properties

Compound Namemethyl 2-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-2-phenylacetate
PubChem CID106997695
Molecular FormulaC14H14BrN3O3
Molecular Weight352.19 g/mol
Exact Mass351.02
IUPAC Namemethyl 2-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-2-phenylacetate
SMILESCOC(=O)C(Nc1ncc(Br)c(OC)n1)c1ccccc1
InChIInChI=1S/C14H14BrN3O3/c1-20-12-10(15)8-16-14(18-12)17-11(13(19)21-2)9-6-4-3-5-7-9/h3-8,11H,1-2H3,(H,16,17,18)
InChIKeyDJWZVYNQSAJEKJ-UHFFFAOYSA-N
XLogP2.57
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.19
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2S)-2-phenyl-2-(pyrimidin-2-ylamino)acetate
CID 94357367
methyl 2-[(4-methylpyrimidin-2-yl)amino]-2-phenylacetate
CID 55133777
methyl 2-[(4-aminopyrimidin-2-yl)amino]-2-phenylacetate
CID 116795818
methyl 2-[(2-hydrazinyl-5-methylpyrimidin-4-yl)amino]-2-phenylacetate
CID 80904163
methyl 2-[[5-methyl-2-(methylamino)pyrimidin-4-yl]amino]-2-phenylacetate
CID 80798568
2-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-N-propan-2-ylpropanamide
CID 106997888
methyl 2-[(6-amino-3-pyridinyl)amino]-2-phenylacetate
CID 55036159
methyl (2S)-2-phenyl-2-(pyridin-2-ylamino)acetate
CID 102268915
methyl 2-[(2-methylpyrimidin-4-yl)amino]-2-phenylacetate
CID 62785286
methyl (2R)-2-acetamido-2-phenylacetate
CID 10921683
5-bromo-4-methoxy-N-(2-phenylpropan-2-yl)pyrimidin-2-amine
CID 114264125
methyl 2-[(4-cyano-6-methylpyrimidin-2-yl)amino]-2-phenylacetate
CID 107542928

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-2-phenylacetate?
The IUPAC name of methyl 2-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-2-phenylacetate (CID 106997695) is methyl 2-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-2-phenylacetate.
What is the SMILES notation for methyl 2-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-2-phenylacetate?
The canonical SMILES for methyl 2-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-2-phenylacetate is COC(=O)C(Nc1ncc(Br)c(OC)n1)c1ccccc1.
What is the InChIKey of methyl 2-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-2-phenylacetate?
The InChIKey is DJWZVYNQSAJEKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O3/c1-20-12-10(15)8-16-14(18-12)17-11(13(19)21-2)9-6-4-3-5-7-9/h3-8,11H,1-2H3,(H,16,17,18).
What are the key properties of methyl 2-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-2-phenylacetate?
methyl 2-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-2-phenylacetate has a molecular weight of 352.19 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-2-phenylacetate is sourced from PubChem (CID 106997695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).