methyl 2-[(6-chloro-2-propan-2-ylpyrimidin-4-yl)amino]-3-methylbutanoate

C13H20ClN3O2 — CID 80953741

IUPACmethyl 2-[(6-chloro-2-propan-2-ylpyrimidin-4-yl)amino]-3-methylbutanoate
SMILESCOC(=O)C(Nc1cc(Cl)nc(C(C)C)n1)C(C)C
InChIInChI=1S/C13H20ClN3O2/c1-7(2)11(13(18)19-5)16-10-6-9(14)15-12(17-10)8(3)4/h6-8,11H,1-5H3,(H,15,16,17)
InChIKeyOLMOKBOHSCXAIP-UHFFFAOYSA-N
MW285.78 g/mol
LogP2.86
Rot. Bonds5

About methyl 2-[(6-chloro-2-propan-2-ylpyrimidin-4-yl)amino]-3-methylbutanoate

methyl 2-[(6-chloro-2-propan-2-ylpyrimidin-4-yl)amino]-3-methylbutanoate (PubChem CID 80953741) has the molecular formula C13H20ClN3O2 and a molecular weight of 285.78 g/mol. Its IUPAC name is methyl 2-[(6-chloro-2-propan-2-ylpyrimidin-4-yl)amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(6-chloro-2-propan-2-ylpyrimidin-4-yl)amino]-3-methylbutanoate
PubChem CID80953741
Molecular FormulaC13H20ClN3O2
Molecular Weight285.78 g/mol
Exact Mass285.12
IUPAC Namemethyl 2-[(6-chloro-2-propan-2-ylpyrimidin-4-yl)amino]-3-methylbutanoate
SMILESCOC(=O)C(Nc1cc(Cl)nc(C(C)C)n1)C(C)C
InChIInChI=1S/C13H20ClN3O2/c1-7(2)11(13(18)19-5)16-10-6-9(14)15-12(17-10)8(3)4/h6-8,11H,1-5H3,(H,15,16,17)
InChIKeyOLMOKBOHSCXAIP-UHFFFAOYSA-N
XLogP2.86
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.78
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(6-amino-2-propan-2-ylpyrimidin-4-yl)amino]-3-methylbutanoate
CID 80961310
2-[(6-chloro-2-propan-2-ylpyrimidin-4-yl)amino]-N-methylpropanamide
CID 80953864
2-[(6-chloro-2-propan-2-ylpyrimidin-4-yl)amino]-N,N-dimethylpropanamide
CID 80953144
methyl 2-[(3-chloro-1,2,4-triazin-5-yl)amino]-3-methylbutanoate
CID 114999989
methyl (2S)-2-[(2-chloropyrimidin-4-yl)amino]-3-methylbutanoate
CID 129367589
2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-3-methylbutanoic acid
CID 121204763
2-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-6-chloropyridine-4-carboxylic acid
CID 114176382
methyl 2-[(2-ethyl-6-hydrazinylpyrimidin-4-yl)amino]-3-methylbutanoate
CID 80937066
6-chloro-N-(1-cyclopropylethyl)-2-propan-2-ylpyrimidin-4-amine
CID 80954067
6-chloro-N-(1-ethoxypropan-2-yl)-2-propan-2-ylpyrimidin-4-amine
CID 80953961
methyl 3-methyl-2-[[6-(methylamino)-2-pyridinyl]amino]butanoate
CID 80811711
methyl 2-[[6-(ethylamino)-2-propan-2-ylpyrimidin-4-yl]amino]propanoate
CID 80961777

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(6-chloro-2-propan-2-ylpyrimidin-4-yl)amino]-3-methylbutanoate?
The IUPAC name of methyl 2-[(6-chloro-2-propan-2-ylpyrimidin-4-yl)amino]-3-methylbutanoate (CID 80953741) is methyl 2-[(6-chloro-2-propan-2-ylpyrimidin-4-yl)amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[(6-chloro-2-propan-2-ylpyrimidin-4-yl)amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[(6-chloro-2-propan-2-ylpyrimidin-4-yl)amino]-3-methylbutanoate is COC(=O)C(Nc1cc(Cl)nc(C(C)C)n1)C(C)C.
What is the InChIKey of methyl 2-[(6-chloro-2-propan-2-ylpyrimidin-4-yl)amino]-3-methylbutanoate?
The InChIKey is OLMOKBOHSCXAIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O2/c1-7(2)11(13(18)19-5)16-10-6-9(14)15-12(17-10)8(3)4/h6-8,11H,1-5H3,(H,15,16,17).
What are the key properties of methyl 2-[(6-chloro-2-propan-2-ylpyrimidin-4-yl)amino]-3-methylbutanoate?
methyl 2-[(6-chloro-2-propan-2-ylpyrimidin-4-yl)amino]-3-methylbutanoate has a molecular weight of 285.78 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(6-chloro-2-propan-2-ylpyrimidin-4-yl)amino]-3-methylbutanoate is sourced from PubChem (CID 80953741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).