2-[[6-(1H-pyrrol-2-ylmethylamino)pyrimidin-4-yl]amino]propanoic acid

C12H15N5O2 — CID 115264329

IUPAC2-[[6-(1H-pyrrol-2-ylmethylamino)pyrimidin-4-yl]amino]propanoic acid
SMILESCC(Nc1cc(NCc2ccc[nH]2)ncn1)C(=O)O
InChIInChI=1S/C12H15N5O2/c1-8(12(18)19)17-11-5-10(15-7-16-11)14-6-9-3-2-4-13-9/h2-5,7-8,13H,6H2,1H3,(H,18,19)(H2,14,15,16,17)
InChIKeyPIZLJPCVLVQJHE-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.30
Rot. Bonds6

About 2-[[6-(1H-pyrrol-2-ylmethylamino)pyrimidin-4-yl]amino]propanoic acid

2-[[6-(1H-pyrrol-2-ylmethylamino)pyrimidin-4-yl]amino]propanoic acid (PubChem CID 115264329) has the molecular formula C12H15N5O2 and a molecular weight of 261.28 g/mol. Its IUPAC name is 2-[[6-(1H-pyrrol-2-ylmethylamino)pyrimidin-4-yl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[6-(1H-pyrrol-2-ylmethylamino)pyrimidin-4-yl]amino]propanoic acid
PubChem CID115264329
Molecular FormulaC12H15N5O2
Molecular Weight261.28 g/mol
Exact Mass261.12
IUPAC Name2-[[6-(1H-pyrrol-2-ylmethylamino)pyrimidin-4-yl]amino]propanoic acid
SMILESCC(Nc1cc(NCc2ccc[nH]2)ncn1)C(=O)O
InChIInChI=1S/C12H15N5O2/c1-8(12(18)19)17-11-5-10(15-7-16-11)14-6-9-3-2-4-13-9/h2-5,7-8,13H,6H2,1H3,(H,18,19)(H2,14,15,16,17)
InChIKeyPIZLJPCVLVQJHE-UHFFFAOYSA-N
XLogP1.30
TPSA102.93 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-[[6-(1H-pyrrol-2-ylmethylamino)pyrimidin-4-yl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-N-(1-aminopropan-2-yl)-6-N-(1H-pyrrol-2-ylmethyl)pyrimidine-4,6-diamine
CID 115263775
4-[[6-(1H-pyrrol-2-ylmethylamino)pyrimidin-4-yl]amino]butan-2-one
CID 115265111
(2S)-2-[[6-(2-hydroxypropylamino)pyrimidin-4-yl]amino]propanoic acid
CID 122049425
methyl-[6-(1H-pyrrol-2-ylmethylamino)pyrimidin-4-yl]cyanamide
CID 115266088
2-[[6-(methoxymethyl)pyrimidin-4-yl]amino]propanoic acid
CID 126848603
6-N-ethyl-4-N-[2-(1H-pyrrol-2-yl)ethyl]pyrimidine-4,6-diamine
CID 115265704
2-[[6-[ethyl(methyl)amino]pyrimidin-4-yl]amino]propanoic acid
CID 115264319
2-amino-4-oxo-4-(1H-pyrrol-2-ylmethylamino)butanoic acid
CID 115181073
3-amino-4-(1H-pyrrol-2-ylmethylamino)benzoic acid
CID 115127619
2-methyl-N-(1H-pyrrol-2-ylmethyl)propanamide
CID 110374909
6-methyl-N-[2-(1H-pyrrol-2-yl)ethyl]pyrimidin-4-amine
CID 75483789
2-[(6-cyclopentylpyrimidin-4-yl)amino]propanoic acid
CID 126848139

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(1H-pyrrol-2-ylmethylamino)pyrimidin-4-yl]amino]propanoic acid?
The IUPAC name of 2-[[6-(1H-pyrrol-2-ylmethylamino)pyrimidin-4-yl]amino]propanoic acid (CID 115264329) is 2-[[6-(1H-pyrrol-2-ylmethylamino)pyrimidin-4-yl]amino]propanoic acid.
What is the SMILES notation for 2-[[6-(1H-pyrrol-2-ylmethylamino)pyrimidin-4-yl]amino]propanoic acid?
The canonical SMILES for 2-[[6-(1H-pyrrol-2-ylmethylamino)pyrimidin-4-yl]amino]propanoic acid is CC(Nc1cc(NCc2ccc[nH]2)ncn1)C(=O)O.
What is the InChIKey of 2-[[6-(1H-pyrrol-2-ylmethylamino)pyrimidin-4-yl]amino]propanoic acid?
The InChIKey is PIZLJPCVLVQJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O2/c1-8(12(18)19)17-11-5-10(15-7-16-11)14-6-9-3-2-4-13-9/h2-5,7-8,13H,6H2,1H3,(H,18,19)(H2,14,15,16,17).
What are the key properties of 2-[[6-(1H-pyrrol-2-ylmethylamino)pyrimidin-4-yl]amino]propanoic acid?
2-[[6-(1H-pyrrol-2-ylmethylamino)pyrimidin-4-yl]amino]propanoic acid has a molecular weight of 261.28 g/mol, XLogP of 1.30, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(1H-pyrrol-2-ylmethylamino)pyrimidin-4-yl]amino]propanoic acid is sourced from PubChem (CID 115264329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).