methyl 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylpentanoate

C12H19N3O4 — CID 137015777

IUPACmethyl 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)Nc1nc[nH]c(=O)c1OC
InChIInChI=1S/C12H19N3O4/c1-7(2)5-8(12(17)19-4)15-10-9(18-3)11(16)14-6-13-10/h6-8H,5H2,1-4H3,(H2,13,14,15,16)
InChIKeyZNTHWWIOLMAFHO-UHFFFAOYSA-N
MW269.30 g/mol
LogP0.78
Rot. Bonds6

About methyl 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylpentanoate

methyl 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylpentanoate (PubChem CID 137015777) has the molecular formula C12H19N3O4 and a molecular weight of 269.30 g/mol. Its IUPAC name is methyl 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylpentanoate
PubChem CID137015777
Molecular FormulaC12H19N3O4
Molecular Weight269.30 g/mol
Exact Mass269.14
IUPAC Namemethyl 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)Nc1nc[nH]c(=O)c1OC
InChIInChI=1S/C12H19N3O4/c1-7(2)5-8(12(17)19-4)15-10-9(18-3)11(16)14-6-13-10/h6-8H,5H2,1-4H3,(H2,13,14,15,16)
InChIKeyZNTHWWIOLMAFHO-UHFFFAOYSA-N
XLogP0.78
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylpentanoate?
The IUPAC name of methyl 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylpentanoate (CID 137015777) is methyl 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylpentanoate is COC(=O)C(CC(C)C)Nc1nc[nH]c(=O)c1OC.
What is the InChIKey of methyl 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylpentanoate?
The InChIKey is ZNTHWWIOLMAFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4/c1-7(2)5-8(12(17)19-4)15-10-9(18-3)11(16)14-6-13-10/h6-8H,5H2,1-4H3,(H2,13,14,15,16).
What are the key properties of methyl 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylpentanoate?
methyl 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylpentanoate has a molecular weight of 269.30 g/mol, XLogP of 0.78, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylpentanoate is sourced from PubChem (CID 137015777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).