methyl 3,3-dimethyl-2-[(2-oxo-1H-pyrimidin-6-yl)amino]butanoate

C11H17N3O3 — CID 601942

IUPACmethyl 3,3-dimethyl-2-[(2-oxo-1H-pyrimidin-6-yl)amino]butanoate
SMILESCOC(=O)C(Nc1ccnc(=O)[nH]1)C(C)(C)C
InChIInChI=1S/C11H17N3O3/c1-11(2,3)8(9(15)17-4)13-7-5-6-12-10(16)14-7/h5-6,8H,1-4H3,(H2,12,13,14,16)
InChIKeyLLTVVYUUJJMSCR-UHFFFAOYSA-N
MW239.27 g/mol
LogP0.77
Rot. Bonds3

About methyl 3,3-dimethyl-2-[(2-oxo-1H-pyrimidin-6-yl)amino]butanoate

methyl 3,3-dimethyl-2-[(2-oxo-1H-pyrimidin-6-yl)amino]butanoate (PubChem CID 601942) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is methyl 3,3-dimethyl-2-[(2-oxo-1H-pyrimidin-6-yl)amino]butanoate.

Molecular Properties

Compound Namemethyl 3,3-dimethyl-2-[(2-oxo-1H-pyrimidin-6-yl)amino]butanoate
PubChem CID601942
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC Namemethyl 3,3-dimethyl-2-[(2-oxo-1H-pyrimidin-6-yl)amino]butanoate
SMILESCOC(=O)C(Nc1ccnc(=O)[nH]1)C(C)(C)C
InChIInChI=1S/C11H17N3O3/c1-11(2,3)8(9(15)17-4)13-7-5-6-12-10(16)14-7/h5-6,8H,1-4H3,(H2,12,13,14,16)
InChIKeyLLTVVYUUJJMSCR-UHFFFAOYSA-N
XLogP0.77
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-hydroxypyrimid-4-yl)valine
CID 13988999
Methyl 2-[(1H-2-oxo-4-pyrimidinyl)amino]-propanoate
CID 586658
4-[(1-Carboxy-2-methylpropyl)amino]-2(1H)-pyrimidinone
CID 591988
Methyl 2[(1H-2-oxo-4-pyrimidinyl)amino]-isopentanoate
CID 592141
Methyl 2-[(1H-2-oxo-4-pyrimidinyl)amino]-isohexanoate
CID 602074

Frequently Asked Questions

What is the IUPAC name of methyl 3,3-dimethyl-2-[(2-oxo-1H-pyrimidin-6-yl)amino]butanoate?
The IUPAC name of methyl 3,3-dimethyl-2-[(2-oxo-1H-pyrimidin-6-yl)amino]butanoate (CID 601942) is methyl 3,3-dimethyl-2-[(2-oxo-1H-pyrimidin-6-yl)amino]butanoate.
What is the SMILES notation for methyl 3,3-dimethyl-2-[(2-oxo-1H-pyrimidin-6-yl)amino]butanoate?
The canonical SMILES for methyl 3,3-dimethyl-2-[(2-oxo-1H-pyrimidin-6-yl)amino]butanoate is COC(=O)C(Nc1ccnc(=O)[nH]1)C(C)(C)C.
What is the InChIKey of methyl 3,3-dimethyl-2-[(2-oxo-1H-pyrimidin-6-yl)amino]butanoate?
The InChIKey is LLTVVYUUJJMSCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-11(2,3)8(9(15)17-4)13-7-5-6-12-10(16)14-7/h5-6,8H,1-4H3,(H2,12,13,14,16).
What are the key properties of methyl 3,3-dimethyl-2-[(2-oxo-1H-pyrimidin-6-yl)amino]butanoate?
methyl 3,3-dimethyl-2-[(2-oxo-1H-pyrimidin-6-yl)amino]butanoate has a molecular weight of 239.27 g/mol, XLogP of 0.77, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3-dimethyl-2-[(2-oxo-1H-pyrimidin-6-yl)amino]butanoate is sourced from PubChem (CID 601942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).