6-[(2-amino-1H-imidazol-3-ium-3-yl)methyl]-5-chloro-1H-pyrimidine-2,4-dione

C8H9ClN5O2+ — CID 10105760

IUPAC6-[(2-amino-1H-imidazol-3-ium-3-yl)methyl]-5-chloro-1H-pyrimidine-2,4-dione
SMILESNc1[nH]cc[n+]1Cc1[nH]c(=O)[nH]c(=O)c1Cl
InChIInChI=1S/C8H8ClN5O2/c9-5-4(12-8(16)13-6(5)15)3-14-2-1-11-7(14)10/h1-2H,3H2,(H4,10,11,12,13,15,16)/p+1
InChIKeyBUGFMISUFJLVFI-UHFFFAOYSA-O
MW242.65 g/mol
LogP-1.04
Rot. Bonds2

About 6-[(2-amino-1H-imidazol-3-ium-3-yl)methyl]-5-chloro-1H-pyrimidine-2,4-dione

6-[(2-amino-1H-imidazol-3-ium-3-yl)methyl]-5-chloro-1H-pyrimidine-2,4-dione (PubChem CID 10105760) has the molecular formula C8H9ClN5O2+ and a molecular weight of 242.65 g/mol. Its IUPAC name is 6-[(2-amino-1H-imidazol-3-ium-3-yl)methyl]-5-chloro-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[(2-amino-1H-imidazol-3-ium-3-yl)methyl]-5-chloro-1H-pyrimidine-2,4-dione
PubChem CID10105760
Molecular FormulaC8H9ClN5O2+
Molecular Weight242.65 g/mol
Exact Mass242.04
IUPAC Name6-[(2-amino-1H-imidazol-3-ium-3-yl)methyl]-5-chloro-1H-pyrimidine-2,4-dione
SMILESNc1[nH]cc[n+]1Cc1[nH]c(=O)[nH]c(=O)c1Cl
InChIInChI=1S/C8H8ClN5O2/c9-5-4(12-8(16)13-6(5)15)3-14-2-1-11-7(14)10/h1-2H,3H2,(H4,10,11,12,13,15,16)/p+1
InChIKeyBUGFMISUFJLVFI-UHFFFAOYSA-O
XLogP-1.04
TPSA111.41 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.65
LogP ≤ 5-1.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(2-amino-1H-imidazol-3-ium-3-yl)methyl]-5-chloro-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-[(2-amino-1H-imidazol-3-ium-3-yl)methyl]-5-chloro-1H-pyrimidine-2,4-dione (CID 10105760) is 6-[(2-amino-1H-imidazol-3-ium-3-yl)methyl]-5-chloro-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-[(2-amino-1H-imidazol-3-ium-3-yl)methyl]-5-chloro-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-[(2-amino-1H-imidazol-3-ium-3-yl)methyl]-5-chloro-1H-pyrimidine-2,4-dione is Nc1[nH]cc[n+]1Cc1[nH]c(=O)[nH]c(=O)c1Cl.
What is the InChIKey of 6-[(2-amino-1H-imidazol-3-ium-3-yl)methyl]-5-chloro-1H-pyrimidine-2,4-dione?
The InChIKey is BUGFMISUFJLVFI-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H8ClN5O2/c9-5-4(12-8(16)13-6(5)15)3-14-2-1-11-7(14)10/h1-2H,3H2,(H4,10,11,12,13,15,16)/p+1.
What are the key properties of 6-[(2-amino-1H-imidazol-3-ium-3-yl)methyl]-5-chloro-1H-pyrimidine-2,4-dione?
6-[(2-amino-1H-imidazol-3-ium-3-yl)methyl]-5-chloro-1H-pyrimidine-2,4-dione has a molecular weight of 242.65 g/mol, XLogP of -1.04, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-amino-1H-imidazol-3-ium-3-yl)methyl]-5-chloro-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 10105760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).