methyl 2-[(5-amino-2-chloro-6-methylpyrimidin-4-yl)amino]-3-methylbutanoate

C11H17ClN4O2 — CID 114043734

IUPACmethyl 2-[(5-amino-2-chloro-6-methylpyrimidin-4-yl)amino]-3-methylbutanoate
SMILESCOC(=O)C(Nc1nc(Cl)nc(C)c1N)C(C)C
InChIInChI=1S/C11H17ClN4O2/c1-5(2)8(10(17)18-4)15-9-7(13)6(3)14-11(12)16-9/h5,8H,13H2,1-4H3,(H,14,15,16)
InChIKeyBNFXEWUOQXONCM-UHFFFAOYSA-N
MW272.74 g/mol
LogP1.63
Rot. Bonds4

About methyl 2-[(5-amino-2-chloro-6-methylpyrimidin-4-yl)amino]-3-methylbutanoate

methyl 2-[(5-amino-2-chloro-6-methylpyrimidin-4-yl)amino]-3-methylbutanoate (PubChem CID 114043734) has the molecular formula C11H17ClN4O2 and a molecular weight of 272.74 g/mol. Its IUPAC name is methyl 2-[(5-amino-2-chloro-6-methylpyrimidin-4-yl)amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(5-amino-2-chloro-6-methylpyrimidin-4-yl)amino]-3-methylbutanoate
PubChem CID114043734
Molecular FormulaC11H17ClN4O2
Molecular Weight272.74 g/mol
Exact Mass272.10
IUPAC Namemethyl 2-[(5-amino-2-chloro-6-methylpyrimidin-4-yl)amino]-3-methylbutanoate
SMILESCOC(=O)C(Nc1nc(Cl)nc(C)c1N)C(C)C
InChIInChI=1S/C11H17ClN4O2/c1-5(2)8(10(17)18-4)15-9-7(13)6(3)14-11(12)16-9/h5,8H,13H2,1-4H3,(H,14,15,16)
InChIKeyBNFXEWUOQXONCM-UHFFFAOYSA-N
XLogP1.63
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.74
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-amino-2-chloro-6-methylpyrimidin-4-yl)amino]-3-methylbutanoate?
The IUPAC name of methyl 2-[(5-amino-2-chloro-6-methylpyrimidin-4-yl)amino]-3-methylbutanoate (CID 114043734) is methyl 2-[(5-amino-2-chloro-6-methylpyrimidin-4-yl)amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[(5-amino-2-chloro-6-methylpyrimidin-4-yl)amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[(5-amino-2-chloro-6-methylpyrimidin-4-yl)amino]-3-methylbutanoate is COC(=O)C(Nc1nc(Cl)nc(C)c1N)C(C)C.
What is the InChIKey of methyl 2-[(5-amino-2-chloro-6-methylpyrimidin-4-yl)amino]-3-methylbutanoate?
The InChIKey is BNFXEWUOQXONCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN4O2/c1-5(2)8(10(17)18-4)15-9-7(13)6(3)14-11(12)16-9/h5,8H,13H2,1-4H3,(H,14,15,16).
What are the key properties of methyl 2-[(5-amino-2-chloro-6-methylpyrimidin-4-yl)amino]-3-methylbutanoate?
methyl 2-[(5-amino-2-chloro-6-methylpyrimidin-4-yl)amino]-3-methylbutanoate has a molecular weight of 272.74 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-amino-2-chloro-6-methylpyrimidin-4-yl)amino]-3-methylbutanoate is sourced from PubChem (CID 114043734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).