4-chloro-6-[3-[(6-chloro-5-formylpyrimidin-4-yl)amino]propylamino]pyrimidine-5-carbaldehyde

C13H12Cl2N6O2 — CID 134875679

IUPAC4-chloro-6-[3-[(6-chloro-5-formylpyrimidin-4-yl)amino]propylamino]pyrimidine-5-carbaldehyde
SMILESO=Cc1c(Cl)ncnc1NCCCNc1ncnc(Cl)c1C=O
InChIInChI=1S/C13H12Cl2N6O2/c14-10-8(4-22)12(20-6-18-10)16-2-1-3-17-13-9(5-23)11(15)19-7-21-13/h4-7H,1-3H2,(H,16,18,20)(H,17,19,21)
InChIKeyLDVBKHLAPWWBEW-UHFFFAOYSA-N
MW355.19 g/mol
LogP2.11
Rot. Bonds8

About 4-chloro-6-[3-[(6-chloro-5-formylpyrimidin-4-yl)amino]propylamino]pyrimidine-5-carbaldehyde

4-chloro-6-[3-[(6-chloro-5-formylpyrimidin-4-yl)amino]propylamino]pyrimidine-5-carbaldehyde (PubChem CID 134875679) has the molecular formula C13H12Cl2N6O2 and a molecular weight of 355.19 g/mol. Its IUPAC name is 4-chloro-6-[3-[(6-chloro-5-formylpyrimidin-4-yl)amino]propylamino]pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-6-[3-[(6-chloro-5-formylpyrimidin-4-yl)amino]propylamino]pyrimidine-5-carbaldehyde
PubChem CID134875679
Molecular FormulaC13H12Cl2N6O2
Molecular Weight355.19 g/mol
Exact Mass354.04
IUPAC Name4-chloro-6-[3-[(6-chloro-5-formylpyrimidin-4-yl)amino]propylamino]pyrimidine-5-carbaldehyde
SMILESO=Cc1c(Cl)ncnc1NCCCNc1ncnc(Cl)c1C=O
InChIInChI=1S/C13H12Cl2N6O2/c14-10-8(4-22)12(20-6-18-10)16-2-1-3-17-13-9(5-23)11(15)19-7-21-13/h4-7H,1-3H2,(H,16,18,20)(H,17,19,21)
InChIKeyLDVBKHLAPWWBEW-UHFFFAOYSA-N
XLogP2.11
TPSA109.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.19
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[3-[(6-chloro-5-formylpyrimidin-4-yl)amino]propylamino]pyrimidine-5-carbaldehyde?
The IUPAC name of 4-chloro-6-[3-[(6-chloro-5-formylpyrimidin-4-yl)amino]propylamino]pyrimidine-5-carbaldehyde (CID 134875679) is 4-chloro-6-[3-[(6-chloro-5-formylpyrimidin-4-yl)amino]propylamino]pyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-chloro-6-[3-[(6-chloro-5-formylpyrimidin-4-yl)amino]propylamino]pyrimidine-5-carbaldehyde?
The canonical SMILES for 4-chloro-6-[3-[(6-chloro-5-formylpyrimidin-4-yl)amino]propylamino]pyrimidine-5-carbaldehyde is O=Cc1c(Cl)ncnc1NCCCNc1ncnc(Cl)c1C=O.
What is the InChIKey of 4-chloro-6-[3-[(6-chloro-5-formylpyrimidin-4-yl)amino]propylamino]pyrimidine-5-carbaldehyde?
The InChIKey is LDVBKHLAPWWBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N6O2/c14-10-8(4-22)12(20-6-18-10)16-2-1-3-17-13-9(5-23)11(15)19-7-21-13/h4-7H,1-3H2,(H,16,18,20)(H,17,19,21).
What are the key properties of 4-chloro-6-[3-[(6-chloro-5-formylpyrimidin-4-yl)amino]propylamino]pyrimidine-5-carbaldehyde?
4-chloro-6-[3-[(6-chloro-5-formylpyrimidin-4-yl)amino]propylamino]pyrimidine-5-carbaldehyde has a molecular weight of 355.19 g/mol, XLogP of 2.11, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[3-[(6-chloro-5-formylpyrimidin-4-yl)amino]propylamino]pyrimidine-5-carbaldehyde is sourced from PubChem (CID 134875679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).