methyl 2-[(2,5-dichloropyrimidin-4-yl)amino]propanoate

C8H9Cl2N3O2 — CID 79632906

IUPACmethyl 2-[(2,5-dichloropyrimidin-4-yl)amino]propanoate
SMILESCOC(=O)C(C)Nc1nc(Cl)ncc1Cl
InChIInChI=1S/C8H9Cl2N3O2/c1-4(7(14)15-2)12-6-5(9)3-11-8(10)13-6/h3-4H,1-2H3,(H,11,12,13)
InChIKeyYZOVRTQMIAJKFL-UHFFFAOYSA-N
MW250.08 g/mol
LogP1.76
Rot. Bonds3

About methyl 2-[(2,5-dichloropyrimidin-4-yl)amino]propanoate

methyl 2-[(2,5-dichloropyrimidin-4-yl)amino]propanoate (PubChem CID 79632906) has the molecular formula C8H9Cl2N3O2 and a molecular weight of 250.08 g/mol. Its IUPAC name is methyl 2-[(2,5-dichloropyrimidin-4-yl)amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[(2,5-dichloropyrimidin-4-yl)amino]propanoate
PubChem CID79632906
Molecular FormulaC8H9Cl2N3O2
Molecular Weight250.08 g/mol
Exact Mass249.01
IUPAC Namemethyl 2-[(2,5-dichloropyrimidin-4-yl)amino]propanoate
SMILESCOC(=O)C(C)Nc1nc(Cl)ncc1Cl
InChIInChI=1S/C8H9Cl2N3O2/c1-4(7(14)15-2)12-6-5(9)3-11-8(10)13-6/h3-4H,1-2H3,(H,11,12,13)
InChIKeyYZOVRTQMIAJKFL-UHFFFAOYSA-N
XLogP1.76
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.08
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(2-chloro-5-methylpyrimidin-4-yl)amino]propanoate
CID 79076713
2-[(2,5-dichloropyrimidin-4-yl)amino]-N,N-diethylpropanamide
CID 113408737
methyl 2-[(3,5-dichloro-2-pyridinyl)amino]propanoate
CID 43515153
2,5-dichloro-N-(1-methoxypropan-2-yl)pyrimidin-4-amine
CID 79632585
2-[[5-chloro-2-(ethylamino)pyrimidin-4-yl]amino]propanamide
CID 80786812
methyl 2-[(3-chloro-2-pyridinyl)amino]propanoate
CID 43515165
2-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-N-methylpropanamide
CID 80758540
2,5-dichloro-N-methoxypyrimidin-4-amine
CID 135137744
2,5-dichloro-N-[(1R)-1-(4-methoxyphenyl)ethyl]pyrimidin-4-amine
CID 162343021
methyl 2-[(5-bromopyrimidin-4-yl)amino]propanoate
CID 66342541
2-[2-[(2,5-dichloropyrimidin-4-yl)amino]ethoxy]acetamide
CID 106240010
methyl (2S)-2-[(6-carbamoyl-2-chloropyrimidin-4-yl)amino]propanoate
CID 89422814

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2,5-dichloropyrimidin-4-yl)amino]propanoate?
The IUPAC name of methyl 2-[(2,5-dichloropyrimidin-4-yl)amino]propanoate (CID 79632906) is methyl 2-[(2,5-dichloropyrimidin-4-yl)amino]propanoate.
What is the SMILES notation for methyl 2-[(2,5-dichloropyrimidin-4-yl)amino]propanoate?
The canonical SMILES for methyl 2-[(2,5-dichloropyrimidin-4-yl)amino]propanoate is COC(=O)C(C)Nc1nc(Cl)ncc1Cl.
What is the InChIKey of methyl 2-[(2,5-dichloropyrimidin-4-yl)amino]propanoate?
The InChIKey is YZOVRTQMIAJKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9Cl2N3O2/c1-4(7(14)15-2)12-6-5(9)3-11-8(10)13-6/h3-4H,1-2H3,(H,11,12,13).
What are the key properties of methyl 2-[(2,5-dichloropyrimidin-4-yl)amino]propanoate?
methyl 2-[(2,5-dichloropyrimidin-4-yl)amino]propanoate has a molecular weight of 250.08 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2,5-dichloropyrimidin-4-yl)amino]propanoate is sourced from PubChem (CID 79632906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).