2-(3-imidazol-1-ylpropylamino)pyrimidine-4-carboxylic acid

C11H13N5O2 — CID 107553286

IUPAC2-(3-imidazol-1-ylpropylamino)pyrimidine-4-carboxylic acid
SMILESO=C(O)c1ccnc(NCCCn2ccnc2)n1
InChIInChI=1S/C11H13N5O2/c17-10(18)9-2-4-14-11(15-9)13-3-1-6-16-7-5-12-8-16/h2,4-5,7-8H,1,3,6H2,(H,17,18)(H,13,14,15)
InChIKeyVZMCMICHUFIBFG-UHFFFAOYSA-N
MW247.26 g/mol
LogP0.87
Rot. Bonds6

About 2-(3-imidazol-1-ylpropylamino)pyrimidine-4-carboxylic acid

2-(3-imidazol-1-ylpropylamino)pyrimidine-4-carboxylic acid (PubChem CID 107553286) has the molecular formula C11H13N5O2 and a molecular weight of 247.26 g/mol. Its IUPAC name is 2-(3-imidazol-1-ylpropylamino)pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-(3-imidazol-1-ylpropylamino)pyrimidine-4-carboxylic acid
PubChem CID107553286
Molecular FormulaC11H13N5O2
Molecular Weight247.26 g/mol
Exact Mass247.11
IUPAC Name2-(3-imidazol-1-ylpropylamino)pyrimidine-4-carboxylic acid
SMILESO=C(O)c1ccnc(NCCCn2ccnc2)n1
InChIInChI=1S/C11H13N5O2/c17-10(18)9-2-4-14-11(15-9)13-3-1-6-16-7-5-12-8-16/h2,4-5,7-8H,1,3,6H2,(H,17,18)(H,13,14,15)
InChIKeyVZMCMICHUFIBFG-UHFFFAOYSA-N
XLogP0.87
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(3-imidazol-1-ylpropyl)-4-methylpyrimidin-2-amine
CID 62960707
2-(3-imidazol-1-ylpropylamino)pyrimidine-4-carbonitrile
CID 107543580
N-(4-imidazol-1-ylbutyl)-4-methoxypyrimidin-2-amine
CID 112551949
2-(2-pyrazol-1-ylethylamino)pyrimidine-4-carboxylic acid
CID 107553542
1-[2-(3-imidazol-1-ylpropylamino)-4-methylpyrimidin-5-yl]ethanone
CID 72892657
2-(5-methylhexylamino)pyrimidine-4-carboxylic acid
CID 107554244
2-[3-(2-methylpiperidin-1-yl)propylamino]pyrimidine-4-carboxylic acid
CID 107553233
6-bromo-N-(3-imidazol-1-ylpropyl)quinazolin-2-amine
CID 172881986
2-(3-propoxypropylamino)pyrimidine-4-carboxylic acid
CID 107554293
2-[3-(2-methoxyethoxy)propylamino]pyrimidine-4-carboxylic acid
CID 114098769
2-[(5-hydroxy-4-methylpentyl)amino]pyrimidine-4-carboxylic acid
CID 106162730
N-(3-imidazol-1-ylpropyl)-4-(3-nitrophenyl)pyrimidin-2-amine
CID 46227556

Frequently Asked Questions

What is the IUPAC name of 2-(3-imidazol-1-ylpropylamino)pyrimidine-4-carboxylic acid?
The IUPAC name of 2-(3-imidazol-1-ylpropylamino)pyrimidine-4-carboxylic acid (CID 107553286) is 2-(3-imidazol-1-ylpropylamino)pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-(3-imidazol-1-ylpropylamino)pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-(3-imidazol-1-ylpropylamino)pyrimidine-4-carboxylic acid is O=C(O)c1ccnc(NCCCn2ccnc2)n1.
What is the InChIKey of 2-(3-imidazol-1-ylpropylamino)pyrimidine-4-carboxylic acid?
The InChIKey is VZMCMICHUFIBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O2/c17-10(18)9-2-4-14-11(15-9)13-3-1-6-16-7-5-12-8-16/h2,4-5,7-8H,1,3,6H2,(H,17,18)(H,13,14,15).
What are the key properties of 2-(3-imidazol-1-ylpropylamino)pyrimidine-4-carboxylic acid?
2-(3-imidazol-1-ylpropylamino)pyrimidine-4-carboxylic acid has a molecular weight of 247.26 g/mol, XLogP of 0.87, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-imidazol-1-ylpropylamino)pyrimidine-4-carboxylic acid is sourced from PubChem (CID 107553286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).