4,5-dichloro-7H-pyrrolo[2,3-d]pyrimidin-1-ium

C6H4Cl2N3+ — CID 123132290

IUPAC4,5-dichloro-7H-pyrrolo[2,3-d]pyrimidin-1-ium
SMILESClc1c[nH]c2[nH+]cnc(Cl)c12
InChIInChI=1S/C6H3Cl2N3/c7-3-1-9-6-4(3)5(8)10-2-11-6/h1-2H,(H,9,10,11)/p+1
InChIKeyVFTPONHUNNOSKG-UHFFFAOYSA-O
MW189.03 g/mol
LogP1.68
Rot. Bonds

About 4,5-dichloro-7H-pyrrolo[2,3-d]pyrimidin-1-ium

4,5-dichloro-7H-pyrrolo[2,3-d]pyrimidin-1-ium (PubChem CID 123132290) has the molecular formula C6H4Cl2N3+ and a molecular weight of 189.03 g/mol. Its IUPAC name is 4,5-dichloro-7H-pyrrolo[2,3-d]pyrimidin-1-ium.

Molecular Properties

Compound Name4,5-dichloro-7H-pyrrolo[2,3-d]pyrimidin-1-ium
PubChem CID123132290
Molecular FormulaC6H4Cl2N3+
Molecular Weight189.03 g/mol
Exact Mass187.98
IUPAC Name4,5-dichloro-7H-pyrrolo[2,3-d]pyrimidin-1-ium
SMILESClc1c[nH]c2[nH+]cnc(Cl)c12
InChIInChI=1S/C6H3Cl2N3/c7-3-1-9-6-4(3)5(8)10-2-11-6/h1-2H,(H,9,10,11)/p+1
InChIKeyVFTPONHUNNOSKG-UHFFFAOYSA-O
XLogP1.68
TPSA42.82 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.03
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 4,5-dichloro-7H-pyrrolo[2,3-d]pyrimidin-1-ium with MolForge

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Related Compounds

(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-1-ium-5-yl)methanol
CID 155295195
tert-butyl N-[2-[(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-1-ium-5-yl)methyl-methylamino]ethyl]-N-methylcarbamate
CID 123944491
4,5-dichloro-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 11506669
4,5-dichloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine
CID 123651895
3-chloro-4-methyl-1H-pyrrolo[2,3-b]pyridin-5-ol
CID 53412635
2,5-dichloro-4-methoxy-7H-pyrrolo[2,3-d]pyrimidine
CID 135374250
3-chloro-4-iodo-7-methyl-1H-indole
CID 130052075
3-bromo-4,5-dichloro-1H-pyrrolo[2,3-b]pyridine
CID 122173361
2,5-dichloro-N-cyclobutyl-7H-pyrrolo[2,3-d]pyrimidin-3-ium-4-amine
CID 123701838
4-chloro-3-methyl-1H-pyrrolo[3,2-c]pyridine;ethane
CID 145441164
3,6-dichloro-4-methyl-1H-indole
CID 151460681
3,7-dichloro-1H-pyrrolo[2,3-c]pyridine
CID 53412470

Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-7H-pyrrolo[2,3-d]pyrimidin-1-ium?
The IUPAC name of 4,5-dichloro-7H-pyrrolo[2,3-d]pyrimidin-1-ium (CID 123132290) is 4,5-dichloro-7H-pyrrolo[2,3-d]pyrimidin-1-ium.
What is the SMILES notation for 4,5-dichloro-7H-pyrrolo[2,3-d]pyrimidin-1-ium?
The canonical SMILES for 4,5-dichloro-7H-pyrrolo[2,3-d]pyrimidin-1-ium is Clc1c[nH]c2[nH+]cnc(Cl)c12.
What is the InChIKey of 4,5-dichloro-7H-pyrrolo[2,3-d]pyrimidin-1-ium?
The InChIKey is VFTPONHUNNOSKG-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H3Cl2N3/c7-3-1-9-6-4(3)5(8)10-2-11-6/h1-2H,(H,9,10,11)/p+1.
What are the key properties of 4,5-dichloro-7H-pyrrolo[2,3-d]pyrimidin-1-ium?
4,5-dichloro-7H-pyrrolo[2,3-d]pyrimidin-1-ium has a molecular weight of 189.03 g/mol, XLogP of 1.68, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-7H-pyrrolo[2,3-d]pyrimidin-1-ium is sourced from PubChem (CID 123132290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).