4-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-2-(methylamino)butanoic acid

C9H18N4O2 — CID 23525728

IUPAC4-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-2-(methylamino)butanoic acid
SMILESCNC(CCC1CCN=C(N)N1)C(=O)O
InChIInChI=1S/C9H18N4O2/c1-11-7(8(14)15)3-2-6-4-5-12-9(10)13-6/h6-7,11H,2-5H2,1H3,(H,14,15)(H3,10,12,13)
InChIKeyGTOQFTOSCFTWBD-UHFFFAOYSA-N
MW214.27 g/mol
LogP-0.88
Rot. Bonds5

About 4-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-2-(methylamino)butanoic acid

4-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-2-(methylamino)butanoic acid (PubChem CID 23525728) has the molecular formula C9H18N4O2 and a molecular weight of 214.27 g/mol. Its IUPAC name is 4-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-2-(methylamino)butanoic acid.

Molecular Properties

Compound Name4-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-2-(methylamino)butanoic acid
PubChem CID23525728
Molecular FormulaC9H18N4O2
Molecular Weight214.27 g/mol
Exact Mass214.14
IUPAC Name4-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-2-(methylamino)butanoic acid
SMILESCNC(CCC1CCN=C(N)N1)C(=O)O
InChIInChI=1S/C9H18N4O2/c1-11-7(8(14)15)3-2-6-4-5-12-9(10)13-6/h6-7,11H,2-5H2,1H3,(H,14,15)(H3,10,12,13)
InChIKeyGTOQFTOSCFTWBD-UHFFFAOYSA-N
XLogP-0.88
TPSA99.74 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 5-0.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-2-(methylamino)butanoic acid?
The IUPAC name of 4-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-2-(methylamino)butanoic acid (CID 23525728) is 4-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-2-(methylamino)butanoic acid.
What is the SMILES notation for 4-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-2-(methylamino)butanoic acid?
The canonical SMILES for 4-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-2-(methylamino)butanoic acid is CNC(CCC1CCN=C(N)N1)C(=O)O.
What is the InChIKey of 4-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-2-(methylamino)butanoic acid?
The InChIKey is GTOQFTOSCFTWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4O2/c1-11-7(8(14)15)3-2-6-4-5-12-9(10)13-6/h6-7,11H,2-5H2,1H3,(H,14,15)(H3,10,12,13).
What are the key properties of 4-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-2-(methylamino)butanoic acid?
4-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-2-(methylamino)butanoic acid has a molecular weight of 214.27 g/mol, XLogP of -0.88, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-2-(methylamino)butanoic acid is sourced from PubChem (CID 23525728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).