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

C8H9Cl2N5O2 — CID 11000363

IUPAC6-[(2-amino-1H-imidazol-3-ium-3-yl)methyl]-5-chloro-1H-pyrimidine-2,4-dione chloride
SMILESNc1[nH]cc[n+]1Cc1[nH]c(=O)[nH]c(=O)c1Cl.[Cl-]
InChIInChI=1S/C8H8ClN5O2.ClH/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);1H
InChIKeyGQXAGAVPCMNNQB-UHFFFAOYSA-N
MW278.10 g/mol
LogP-4.03
Rot. Bonds2

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

6-[(2-amino-1H-imidazol-3-ium-3-yl)methyl]-5-chloro-1H-pyrimidine-2,4-dione chloride (PubChem CID 11000363) has the molecular formula C8H9Cl2N5O2 and a molecular weight of 278.10 g/mol. Its IUPAC name is 6-[(2-amino-1H-imidazol-3-ium-3-yl)methyl]-5-chloro-1H-pyrimidine-2,4-dione chloride.

Molecular Properties

Compound Name6-[(2-amino-1H-imidazol-3-ium-3-yl)methyl]-5-chloro-1H-pyrimidine-2,4-dione chloride
PubChem CID11000363
Molecular FormulaC8H9Cl2N5O2
Molecular Weight278.10 g/mol
Exact Mass277.01
IUPAC Name6-[(2-amino-1H-imidazol-3-ium-3-yl)methyl]-5-chloro-1H-pyrimidine-2,4-dione chloride
SMILESNc1[nH]cc[n+]1Cc1[nH]c(=O)[nH]c(=O)c1Cl.[Cl-]
InChIInChI=1S/C8H8ClN5O2.ClH/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);1H
InChIKeyGQXAGAVPCMNNQB-UHFFFAOYSA-N
XLogP-4.03
TPSA111.41 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.10
LogP ≤ 5-4.03
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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Related Compounds

5-Fluoro-6-[(2-aminoimidazol-1-yl)methyl]uracil
CID 44632008
6-[(2-amino-1H-imidazol-3-ium-3-yl)methyl]-5-bromo-1H-pyrimidine-2,4-dione chloride
CID 10087523
5-Bromo-6-[(2-aminoimidazol-1-yl)methyl]uracil hydrochloride
CID 10087524
2-Amino-1-(5-chloro-2,6-dioxo-1,2,3,6-tetrahydro-pyrimidin-4-ylmethyl)-3H-imidazol-1-ium; chloride
CID 10105760
6-[(2-amino-1H-imidazol-3-ium-3-yl)methyl]-1H-pyrimidine-2,4-dione chloride
CID 11746845
2-Amino-1-(2,6-dioxo-1,2,3,6-tetrahydro-pyrimidin-4-ylmethyl)-3H-imidazol-1-ium; chloride
CID 11746846
5-fluoro-6-(imidazol-1-ylmethyl)-1H-pyrimidine-2,4-dione
CID 46880481
4-Amino-1-(5-bromo-2,6-dioxo-1,2,3,6-tetrahydro-pyrimidin-4-ylmethyl)-3H-imidazol-1-ium
CID 11347856
4-Amino-1-(5-chloro-2,6-dioxo-1,2,3,6-tetrahydro-pyrimidin-4-ylmethyl)-3H-imidazol-1-ium
CID 11482820
5-Chloro-6-(2-nitro-imidazol-1-ylmethyl)-1H-pyrimidine-2,4-dione
CID 11022009
4-Amino-1-(2,6-dioxo-1,2,3,6-tetrahydro-pyrimidin-4-ylmethyl)-3H-imidazol-1-ium
CID 11334014
5-Chloro-6(1-imidazolylmethyl)uracil
CID 17890408

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 chloride?
The IUPAC name of 6-[(2-amino-1H-imidazol-3-ium-3-yl)methyl]-5-chloro-1H-pyrimidine-2,4-dione chloride (CID 11000363) is 6-[(2-amino-1H-imidazol-3-ium-3-yl)methyl]-5-chloro-1H-pyrimidine-2,4-dione chloride.
What is the SMILES notation for 6-[(2-amino-1H-imidazol-3-ium-3-yl)methyl]-5-chloro-1H-pyrimidine-2,4-dione chloride?
The canonical SMILES for 6-[(2-amino-1H-imidazol-3-ium-3-yl)methyl]-5-chloro-1H-pyrimidine-2,4-dione chloride is Nc1[nH]cc[n+]1Cc1[nH]c(=O)[nH]c(=O)c1Cl.[Cl-].
What is the InChIKey of 6-[(2-amino-1H-imidazol-3-ium-3-yl)methyl]-5-chloro-1H-pyrimidine-2,4-dione chloride?
The InChIKey is GQXAGAVPCMNNQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClN5O2.ClH/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);1H.
What are the key properties of 6-[(2-amino-1H-imidazol-3-ium-3-yl)methyl]-5-chloro-1H-pyrimidine-2,4-dione chloride?
6-[(2-amino-1H-imidazol-3-ium-3-yl)methyl]-5-chloro-1H-pyrimidine-2,4-dione chloride has a molecular weight of 278.10 g/mol, XLogP of -4.03, 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 chloride is sourced from PubChem (CID 11000363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).