methyl 3-amino-2-(pyrimidin-2-ylamino)propanoate

C8H12N4O2 — CID 22988045

IUPACmethyl 3-amino-2-(pyrimidin-2-ylamino)propanoate
SMILESCOC(=O)C(CN)Nc1ncccn1
InChIInChI=1S/C8H12N4O2/c1-14-7(13)6(5-9)12-8-10-3-2-4-11-8/h2-4,6H,5,9H2,1H3,(H,10,11,12)
InChIKeyFJRAIKHROMFBAW-UHFFFAOYSA-N
MW196.21 g/mol
LogP-0.61
Rot. Bonds4

About methyl 3-amino-2-(pyrimidin-2-ylamino)propanoate

methyl 3-amino-2-(pyrimidin-2-ylamino)propanoate (PubChem CID 22988045) has the molecular formula C8H12N4O2 and a molecular weight of 196.21 g/mol. Its IUPAC name is methyl 3-amino-2-(pyrimidin-2-ylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-amino-2-(pyrimidin-2-ylamino)propanoate
PubChem CID22988045
Molecular FormulaC8H12N4O2
Molecular Weight196.21 g/mol
Exact Mass196.10
IUPAC Namemethyl 3-amino-2-(pyrimidin-2-ylamino)propanoate
SMILESCOC(=O)C(CN)Nc1ncccn1
InChIInChI=1S/C8H12N4O2/c1-14-7(13)6(5-9)12-8-10-3-2-4-11-8/h2-4,6H,5,9H2,1H3,(H,10,11,12)
InChIKeyFJRAIKHROMFBAW-UHFFFAOYSA-N
XLogP-0.61
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 5-0.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-(pyrimidin-2-ylamino)propanoate?
The IUPAC name of methyl 3-amino-2-(pyrimidin-2-ylamino)propanoate (CID 22988045) is methyl 3-amino-2-(pyrimidin-2-ylamino)propanoate.
What is the SMILES notation for methyl 3-amino-2-(pyrimidin-2-ylamino)propanoate?
The canonical SMILES for methyl 3-amino-2-(pyrimidin-2-ylamino)propanoate is COC(=O)C(CN)Nc1ncccn1.
What is the InChIKey of methyl 3-amino-2-(pyrimidin-2-ylamino)propanoate?
The InChIKey is FJRAIKHROMFBAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O2/c1-14-7(13)6(5-9)12-8-10-3-2-4-11-8/h2-4,6H,5,9H2,1H3,(H,10,11,12).
What are the key properties of methyl 3-amino-2-(pyrimidin-2-ylamino)propanoate?
methyl 3-amino-2-(pyrimidin-2-ylamino)propanoate has a molecular weight of 196.21 g/mol, XLogP of -0.61, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-(pyrimidin-2-ylamino)propanoate is sourced from PubChem (CID 22988045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).