4-chloro-6-pyrimidin-5-ylpyrimidine-5-carbaldehyde

C9H5ClN4O — CID 79072664

IUPAC4-chloro-6-pyrimidin-5-ylpyrimidine-5-carbaldehyde
SMILESO=Cc1c(Cl)ncnc1-c1cncnc1
InChIInChI=1S/C9H5ClN4O/c10-9-7(3-15)8(13-5-14-9)6-1-11-4-12-2-6/h1-5H
InChIKeyMKDNBMKSNCQWAV-UHFFFAOYSA-N
MW220.62 g/mol
LogP1.40
Rot. Bonds2

About 4-chloro-6-pyrimidin-5-ylpyrimidine-5-carbaldehyde

4-chloro-6-pyrimidin-5-ylpyrimidine-5-carbaldehyde (PubChem CID 79072664) has the molecular formula C9H5ClN4O and a molecular weight of 220.62 g/mol. Its IUPAC name is 4-chloro-6-pyrimidin-5-ylpyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-6-pyrimidin-5-ylpyrimidine-5-carbaldehyde
PubChem CID79072664
Molecular FormulaC9H5ClN4O
Molecular Weight220.62 g/mol
Exact Mass220.02
IUPAC Name4-chloro-6-pyrimidin-5-ylpyrimidine-5-carbaldehyde
SMILESO=Cc1c(Cl)ncnc1-c1cncnc1
InChIInChI=1S/C9H5ClN4O/c10-9-7(3-15)8(13-5-14-9)6-1-11-4-12-2-6/h1-5H
InChIKeyMKDNBMKSNCQWAV-UHFFFAOYSA-N
XLogP1.40
TPSA68.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.62
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-pyrimidin-5-ylpyrimidine-5-carbaldehyde?
The IUPAC name of 4-chloro-6-pyrimidin-5-ylpyrimidine-5-carbaldehyde (CID 79072664) is 4-chloro-6-pyrimidin-5-ylpyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-chloro-6-pyrimidin-5-ylpyrimidine-5-carbaldehyde?
The canonical SMILES for 4-chloro-6-pyrimidin-5-ylpyrimidine-5-carbaldehyde is O=Cc1c(Cl)ncnc1-c1cncnc1.
What is the InChIKey of 4-chloro-6-pyrimidin-5-ylpyrimidine-5-carbaldehyde?
The InChIKey is MKDNBMKSNCQWAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClN4O/c10-9-7(3-15)8(13-5-14-9)6-1-11-4-12-2-6/h1-5H.
What are the key properties of 4-chloro-6-pyrimidin-5-ylpyrimidine-5-carbaldehyde?
4-chloro-6-pyrimidin-5-ylpyrimidine-5-carbaldehyde has a molecular weight of 220.62 g/mol, XLogP of 1.40, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-pyrimidin-5-ylpyrimidine-5-carbaldehyde is sourced from PubChem (CID 79072664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).