methyl 4-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]butanoate

C10H16N4O3 — CID 137007609

IUPACmethyl 4-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]butanoate
SMILESCOC(=O)CCCN(C)c1nc[nH]c(=O)c1N
InChIInChI=1S/C10H16N4O3/c1-14(5-3-4-7(15)17-2)9-8(11)10(16)13-6-12-9/h6H,3-5,11H2,1-2H3,(H,12,13,16)
InChIKeyQTHVAHGTABSDDX-UHFFFAOYSA-N
MW240.26 g/mol
LogP-0.26
Rot. Bonds5

About methyl 4-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]butanoate

methyl 4-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]butanoate (PubChem CID 137007609) has the molecular formula C10H16N4O3 and a molecular weight of 240.26 g/mol. Its IUPAC name is methyl 4-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]butanoate
PubChem CID137007609
Molecular FormulaC10H16N4O3
Molecular Weight240.26 g/mol
Exact Mass240.12
IUPAC Namemethyl 4-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]butanoate
SMILESCOC(=O)CCCN(C)c1nc[nH]c(=O)c1N
InChIInChI=1S/C10H16N4O3/c1-14(5-3-4-7(15)17-2)9-8(11)10(16)13-6-12-9/h6H,3-5,11H2,1-2H3,(H,12,13,16)
InChIKeyQTHVAHGTABSDDX-UHFFFAOYSA-N
XLogP-0.26
TPSA101.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]butanoate?
The IUPAC name of methyl 4-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]butanoate (CID 137007609) is methyl 4-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]butanoate.
What is the SMILES notation for methyl 4-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]butanoate?
The canonical SMILES for methyl 4-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]butanoate is COC(=O)CCCN(C)c1nc[nH]c(=O)c1N.
What is the InChIKey of methyl 4-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]butanoate?
The InChIKey is QTHVAHGTABSDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O3/c1-14(5-3-4-7(15)17-2)9-8(11)10(16)13-6-12-9/h6H,3-5,11H2,1-2H3,(H,12,13,16).
What are the key properties of methyl 4-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]butanoate?
methyl 4-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]butanoate has a molecular weight of 240.26 g/mol, XLogP of -0.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]butanoate is sourced from PubChem (CID 137007609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).