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

C13H22N4O2 — CID 80961310

IUPACmethyl 2-[(6-amino-2-propan-2-ylpyrimidin-4-yl)amino]-3-methylbutanoate
SMILESCOC(=O)C(Nc1cc(N)nc(C(C)C)n1)C(C)C
InChIInChI=1S/C13H22N4O2/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,(H3,14,15,16,17)
InChIKeyVNHMWRMGZQFPDP-UHFFFAOYSA-N
MW266.34 g/mol
LogP1.79
Rot. Bonds5

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

methyl 2-[(6-amino-2-propan-2-ylpyrimidin-4-yl)amino]-3-methylbutanoate (PubChem CID 80961310) has the molecular formula C13H22N4O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is methyl 2-[(6-amino-2-propan-2-ylpyrimidin-4-yl)amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(6-amino-2-propan-2-ylpyrimidin-4-yl)amino]-3-methylbutanoate
PubChem CID80961310
Molecular FormulaC13H22N4O2
Molecular Weight266.34 g/mol
Exact Mass266.17
IUPAC Namemethyl 2-[(6-amino-2-propan-2-ylpyrimidin-4-yl)amino]-3-methylbutanoate
SMILESCOC(=O)C(Nc1cc(N)nc(C(C)C)n1)C(C)C
InChIInChI=1S/C13H22N4O2/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,(H3,14,15,16,17)
InChIKeyVNHMWRMGZQFPDP-UHFFFAOYSA-N
XLogP1.79
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[(6-chloro-2-propan-2-ylpyrimidin-4-yl)amino]-3-methylbutanoate
CID 80953741
4-N-(3-methylbutan-2-yl)-2-propan-2-ylpyrimidine-4,6-diamine
CID 80955801
3-[(6-amino-2-propan-2-ylpyrimidin-4-yl)amino]-2-methylbutan-1-ol
CID 113484576
methyl 2-[(2-ethyl-6-hydrazinylpyrimidin-4-yl)amino]-3-methylbutanoate
CID 80937066
4-N-[2-(2-methoxyethoxy)ethyl]-2-propan-2-ylpyrimidine-4,6-diamine
CID 80957424
methyl 3-methyl-2-[[6-(methylamino)-2-pyridinyl]amino]butanoate
CID 80811711
3-[(6-amino-2-propan-2-ylpyrimidin-4-yl)amino]-2,2-dimethylpropanamide
CID 106280606
methyl 2-[[6-(ethylamino)-2-propan-2-ylpyrimidin-4-yl]amino]propanoate
CID 80961777
2-[(6-amino-2-propan-2-ylpyrimidin-4-yl)amino]ethanol
CID 80955755
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
3-[(6-amino-2-propan-2-ylpyrimidin-4-yl)amino]propan-1-ol
CID 80966926

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(6-amino-2-propan-2-ylpyrimidin-4-yl)amino]-3-methylbutanoate?
The IUPAC name of methyl 2-[(6-amino-2-propan-2-ylpyrimidin-4-yl)amino]-3-methylbutanoate (CID 80961310) is methyl 2-[(6-amino-2-propan-2-ylpyrimidin-4-yl)amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[(6-amino-2-propan-2-ylpyrimidin-4-yl)amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[(6-amino-2-propan-2-ylpyrimidin-4-yl)amino]-3-methylbutanoate is COC(=O)C(Nc1cc(N)nc(C(C)C)n1)C(C)C.
What is the InChIKey of methyl 2-[(6-amino-2-propan-2-ylpyrimidin-4-yl)amino]-3-methylbutanoate?
The InChIKey is VNHMWRMGZQFPDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2/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,(H3,14,15,16,17).
What are the key properties of methyl 2-[(6-amino-2-propan-2-ylpyrimidin-4-yl)amino]-3-methylbutanoate?
methyl 2-[(6-amino-2-propan-2-ylpyrimidin-4-yl)amino]-3-methylbutanoate has a molecular weight of 266.34 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(6-amino-2-propan-2-ylpyrimidin-4-yl)amino]-3-methylbutanoate is sourced from PubChem (CID 80961310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).