methyl 3-[[5-(1H-pyrrol-3-yl)pyrimidin-2-yl]amino]propanoate

C12H14N4O2 — CID 116975781

IUPACmethyl 3-[[5-(1H-pyrrol-3-yl)pyrimidin-2-yl]amino]propanoate
SMILESCOC(=O)CCNc1ncc(-c2cc[nH]c2)cn1
InChIInChI=1S/C12H14N4O2/c1-18-11(17)3-5-14-12-15-7-10(8-16-12)9-2-4-13-6-9/h2,4,6-8,13H,3,5H2,1H3,(H,14,15,16)
InChIKeyZQDDWMUIMUDGRD-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.45
Rot. Bonds5

About methyl 3-[[5-(1H-pyrrol-3-yl)pyrimidin-2-yl]amino]propanoate

methyl 3-[[5-(1H-pyrrol-3-yl)pyrimidin-2-yl]amino]propanoate (PubChem CID 116975781) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is methyl 3-[[5-(1H-pyrrol-3-yl)pyrimidin-2-yl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[5-(1H-pyrrol-3-yl)pyrimidin-2-yl]amino]propanoate
PubChem CID116975781
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Namemethyl 3-[[5-(1H-pyrrol-3-yl)pyrimidin-2-yl]amino]propanoate
SMILESCOC(=O)CCNc1ncc(-c2cc[nH]c2)cn1
InChIInChI=1S/C12H14N4O2/c1-18-11(17)3-5-14-12-15-7-10(8-16-12)9-2-4-13-6-9/h2,4,6-8,13H,3,5H2,1H3,(H,14,15,16)
InChIKeyZQDDWMUIMUDGRD-UHFFFAOYSA-N
XLogP1.45
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-(1H-pyrrol-3-yl)pyrimidin-2-yl]amino]propanoate?
The IUPAC name of methyl 3-[[5-(1H-pyrrol-3-yl)pyrimidin-2-yl]amino]propanoate (CID 116975781) is methyl 3-[[5-(1H-pyrrol-3-yl)pyrimidin-2-yl]amino]propanoate.
What is the SMILES notation for methyl 3-[[5-(1H-pyrrol-3-yl)pyrimidin-2-yl]amino]propanoate?
The canonical SMILES for methyl 3-[[5-(1H-pyrrol-3-yl)pyrimidin-2-yl]amino]propanoate is COC(=O)CCNc1ncc(-c2cc[nH]c2)cn1.
What is the InChIKey of methyl 3-[[5-(1H-pyrrol-3-yl)pyrimidin-2-yl]amino]propanoate?
The InChIKey is ZQDDWMUIMUDGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c1-18-11(17)3-5-14-12-15-7-10(8-16-12)9-2-4-13-6-9/h2,4,6-8,13H,3,5H2,1H3,(H,14,15,16).
What are the key properties of methyl 3-[[5-(1H-pyrrol-3-yl)pyrimidin-2-yl]amino]propanoate?
methyl 3-[[5-(1H-pyrrol-3-yl)pyrimidin-2-yl]amino]propanoate has a molecular weight of 246.27 g/mol, XLogP of 1.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-(1H-pyrrol-3-yl)pyrimidin-2-yl]amino]propanoate is sourced from PubChem (CID 116975781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).