methyl 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoate

C11H17N3O4 — CID 136958668

IUPACmethyl 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoate
SMILESCOC(=O)C(Nc1nc[nH]c(=O)c1OC)C(C)C
InChIInChI=1S/C11H17N3O4/c1-6(2)7(11(16)18-4)14-9-8(17-3)10(15)13-5-12-9/h5-7H,1-4H3,(H2,12,13,14,15)
InChIKeyNBQNXQOOZBHKIL-UHFFFAOYSA-N
MW255.27 g/mol
LogP0.39
Rot. Bonds5

About methyl 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoate

methyl 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoate (PubChem CID 136958668) has the molecular formula C11H17N3O4 and a molecular weight of 255.27 g/mol. Its IUPAC name is methyl 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoate
PubChem CID136958668
Molecular FormulaC11H17N3O4
Molecular Weight255.27 g/mol
Exact Mass255.12
IUPAC Namemethyl 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoate
SMILESCOC(=O)C(Nc1nc[nH]c(=O)c1OC)C(C)C
InChIInChI=1S/C11H17N3O4/c1-6(2)7(11(16)18-4)14-9-8(17-3)10(15)13-5-12-9/h5-7H,1-4H3,(H2,12,13,14,15)
InChIKeyNBQNXQOOZBHKIL-UHFFFAOYSA-N
XLogP0.39
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanamide
CID 136784834
methyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoate
CID 136956435
methyl 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoate
CID 136956437
methyl 3-methyl-2-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoate
CID 136956438
3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
CID 136958407
2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid
CID 136958429
2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
CID 136958436
2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylpentanoic acid
CID 136958469
2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]pentanoic acid
CID 136958474
methyl 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoate
CID 136958666
2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoic acid
CID 136958674
2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-methylamino]butanoic acid
CID 136958708

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoate?
The IUPAC name of methyl 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoate (CID 136958668) is methyl 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoate is COC(=O)C(Nc1nc[nH]c(=O)c1OC)C(C)C.
What is the InChIKey of methyl 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoate?
The InChIKey is NBQNXQOOZBHKIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4/c1-6(2)7(11(16)18-4)14-9-8(17-3)10(15)13-5-12-9/h5-7H,1-4H3,(H2,12,13,14,15).
What are the key properties of methyl 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoate?
methyl 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoate has a molecular weight of 255.27 g/mol, XLogP of 0.39, 5 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]-3-methylbutanoate is sourced from PubChem (CID 136958668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).