(2S)-3-(2-aminopyrimidin-4-yl)-2-azaniumylpropanoate

C7H10N4O2 — CID 146037259

IUPAC(2S)-3-(2-aminopyrimidin-4-yl)-2-azaniumylpropanoate
SMILESNc1nccc(C[C@H]([NH3+])C(=O)[O-])n1
InChIInChI=1S/C7H10N4O2/c8-5(6(12)13)3-4-1-2-10-7(9)11-4/h1-2,5H,3,8H2,(H,12,13)(H2,9,10,11)/t5-/m0/s1
InChIKeyLIRGSTWGMWYHBN-YFKPBYRVSA-N
MW182.18 g/mol
LogP-3.04
Rot. Bonds3

About (2S)-3-(2-aminopyrimidin-4-yl)-2-azaniumylpropanoate

(2S)-3-(2-aminopyrimidin-4-yl)-2-azaniumylpropanoate (PubChem CID 146037259) has the molecular formula C7H10N4O2 and a molecular weight of 182.18 g/mol. Its IUPAC name is (2S)-3-(2-aminopyrimidin-4-yl)-2-azaniumylpropanoate.

Molecular Properties

Compound Name(2S)-3-(2-aminopyrimidin-4-yl)-2-azaniumylpropanoate
PubChem CID146037259
Molecular FormulaC7H10N4O2
Molecular Weight182.18 g/mol
Exact Mass182.08
IUPAC Name(2S)-3-(2-aminopyrimidin-4-yl)-2-azaniumylpropanoate
SMILESNc1nccc(C[C@H]([NH3+])C(=O)[O-])n1
InChIInChI=1S/C7H10N4O2/c8-5(6(12)13)3-4-1-2-10-7(9)11-4/h1-2,5H,3,8H2,(H,12,13)(H2,9,10,11)/t5-/m0/s1
InChIKeyLIRGSTWGMWYHBN-YFKPBYRVSA-N
XLogP-3.04
TPSA119.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.18
LogP ≤ 5-3.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Lathyrine
CID 166766
4-Pyrimidinepropanoic acid, alpha,2-diamino-
CID 249894
(2S)-2-(((tert-butoxy)carbonyl)amino)-3-(pyrimidin-4-yl)propanoic acid
CID 23600249
3-(Pyrimidin-4-yl)propanoic acid
CID 33728243
3-(2-Methylpyrimidin-4-yl)propanoic acid
CID 82597081
2-Amino-3-(pyrimidin-4-yl)propanoic acid dihydrochloride
CID 121553828
(2R)-2-{[(tert-butoxy)carbonyl]amino}-3-(pyrimidin-4-yl)propanoic acid
CID 165607767
(2S)-2-amino-3-(pyrimidin-4-yl)propanoic acid dihydrochloride
CID 165993442
3-(2-Aminopyrimidin-4-yl)-2-azaniumylpropanoate
CID 25203094
4-Pyrimidinealanine
CID 258954
Ethyl 3-(2-fluoro-3-oxidopyrimidin-3-ium-4-yl)propanoate
CID 67011864
(2S)-2-amino-4-(2-aminopyrimidin-4-yl)butanoic acid
CID 55250794

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(2-aminopyrimidin-4-yl)-2-azaniumylpropanoate?
The IUPAC name of (2S)-3-(2-aminopyrimidin-4-yl)-2-azaniumylpropanoate (CID 146037259) is (2S)-3-(2-aminopyrimidin-4-yl)-2-azaniumylpropanoate.
What is the SMILES notation for (2S)-3-(2-aminopyrimidin-4-yl)-2-azaniumylpropanoate?
The canonical SMILES for (2S)-3-(2-aminopyrimidin-4-yl)-2-azaniumylpropanoate is Nc1nccc(C[C@H]([NH3+])C(=O)[O-])n1.
What is the InChIKey of (2S)-3-(2-aminopyrimidin-4-yl)-2-azaniumylpropanoate?
The InChIKey is LIRGSTWGMWYHBN-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H10N4O2/c8-5(6(12)13)3-4-1-2-10-7(9)11-4/h1-2,5H,3,8H2,(H,12,13)(H2,9,10,11)/t5-/m0/s1.
What are the key properties of (2S)-3-(2-aminopyrimidin-4-yl)-2-azaniumylpropanoate?
(2S)-3-(2-aminopyrimidin-4-yl)-2-azaniumylpropanoate has a molecular weight of 182.18 g/mol, XLogP of -3.04, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(2-aminopyrimidin-4-yl)-2-azaniumylpropanoate is sourced from PubChem (CID 146037259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).