methyl (2S)-2-[(2,6-dimethoxypyrimidine-4-carbonyl)amino]butanoate

C12H17N3O5 — CID 20788736

IUPACmethyl (2S)-2-[(2,6-dimethoxypyrimidine-4-carbonyl)amino]butanoate
SMILESCC[C@H](NC(=O)c1cc(OC)nc(OC)n1)C(=O)OC
InChIInChI=1S/C12H17N3O5/c1-5-7(11(17)19-3)13-10(16)8-6-9(18-2)15-12(14-8)20-4/h6-7H,5H2,1-4H3,(H,13,16)/t7-/m0/s1
InChIKeyWBICMGQZJKAQDD-ZETCQYMHSA-N
MW283.28 g/mol
LogP0.18
Rot. Bonds6

About methyl (2S)-2-[(2,6-dimethoxypyrimidine-4-carbonyl)amino]butanoate

methyl (2S)-2-[(2,6-dimethoxypyrimidine-4-carbonyl)amino]butanoate (PubChem CID 20788736) has the molecular formula C12H17N3O5 and a molecular weight of 283.28 g/mol. Its IUPAC name is methyl (2S)-2-[(2,6-dimethoxypyrimidine-4-carbonyl)amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2,6-dimethoxypyrimidine-4-carbonyl)amino]butanoate
PubChem CID20788736
Molecular FormulaC12H17N3O5
Molecular Weight283.28 g/mol
Exact Mass283.12
IUPAC Namemethyl (2S)-2-[(2,6-dimethoxypyrimidine-4-carbonyl)amino]butanoate
SMILESCC[C@H](NC(=O)c1cc(OC)nc(OC)n1)C(=O)OC
InChIInChI=1S/C12H17N3O5/c1-5-7(11(17)19-3)13-10(16)8-6-9(18-2)15-12(14-8)20-4/h6-7H,5H2,1-4H3,(H,13,16)/t7-/m0/s1
InChIKeyWBICMGQZJKAQDD-ZETCQYMHSA-N
XLogP0.18
TPSA99.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2,6-dimethoxypyrimidine-4-carbonyl)amino]butanoate?
The IUPAC name of methyl (2S)-2-[(2,6-dimethoxypyrimidine-4-carbonyl)amino]butanoate (CID 20788736) is methyl (2S)-2-[(2,6-dimethoxypyrimidine-4-carbonyl)amino]butanoate.
What is the SMILES notation for methyl (2S)-2-[(2,6-dimethoxypyrimidine-4-carbonyl)amino]butanoate?
The canonical SMILES for methyl (2S)-2-[(2,6-dimethoxypyrimidine-4-carbonyl)amino]butanoate is CC[C@H](NC(=O)c1cc(OC)nc(OC)n1)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[(2,6-dimethoxypyrimidine-4-carbonyl)amino]butanoate?
The InChIKey is WBICMGQZJKAQDD-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H17N3O5/c1-5-7(11(17)19-3)13-10(16)8-6-9(18-2)15-12(14-8)20-4/h6-7H,5H2,1-4H3,(H,13,16)/t7-/m0/s1.
What are the key properties of methyl (2S)-2-[(2,6-dimethoxypyrimidine-4-carbonyl)amino]butanoate?
methyl (2S)-2-[(2,6-dimethoxypyrimidine-4-carbonyl)amino]butanoate has a molecular weight of 283.28 g/mol, XLogP of 0.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2,6-dimethoxypyrimidine-4-carbonyl)amino]butanoate is sourced from PubChem (CID 20788736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).