4-chloro-2,6-bis(octadecylamino)pyrimidine-5-carbaldehyde

C41H77ClN4O — CID 91447254

IUPAC4-chloro-2,6-bis(octadecylamino)pyrimidine-5-carbaldehyde
SMILESCCCCCCCCCCCCCCCCCCNc1nc(Cl)c(C=O)c(NCCCCCCCCCCCCCCCCCC)n1
InChIInChI=1S/C41H77ClN4O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-43-40-38(37-47)39(42)45-41(46-40)44-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37H,3-36H2,1-2H3,(H2,43,44,45,46)
InChIKeyAETGOTRZKONMTB-UHFFFAOYSA-N
MW677.55 g/mol
LogP14.29
Rot. Bonds37

About 4-chloro-2,6-bis(octadecylamino)pyrimidine-5-carbaldehyde

4-chloro-2,6-bis(octadecylamino)pyrimidine-5-carbaldehyde (PubChem CID 91447254) has the molecular formula C41H77ClN4O and a molecular weight of 677.55 g/mol. Its IUPAC name is 4-chloro-2,6-bis(octadecylamino)pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-2,6-bis(octadecylamino)pyrimidine-5-carbaldehyde
PubChem CID91447254
Molecular FormulaC41H77ClN4O
Molecular Weight677.55 g/mol
Exact Mass676.58
IUPAC Name4-chloro-2,6-bis(octadecylamino)pyrimidine-5-carbaldehyde
SMILESCCCCCCCCCCCCCCCCCCNc1nc(Cl)c(C=O)c(NCCCCCCCCCCCCCCCCCC)n1
InChIInChI=1S/C41H77ClN4O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-43-40-38(37-47)39(42)45-41(46-40)44-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37H,3-36H2,1-2H3,(H2,43,44,45,46)
InChIKeyAETGOTRZKONMTB-UHFFFAOYSA-N
XLogP14.29
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds37
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.55
LogP ≤ 514.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-2,6-bis(octadecylamino)pyrimidine-5-carbaldehyde?
The IUPAC name of 4-chloro-2,6-bis(octadecylamino)pyrimidine-5-carbaldehyde (CID 91447254) is 4-chloro-2,6-bis(octadecylamino)pyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-chloro-2,6-bis(octadecylamino)pyrimidine-5-carbaldehyde?
The canonical SMILES for 4-chloro-2,6-bis(octadecylamino)pyrimidine-5-carbaldehyde is CCCCCCCCCCCCCCCCCCNc1nc(Cl)c(C=O)c(NCCCCCCCCCCCCCCCCCC)n1.
What is the InChIKey of 4-chloro-2,6-bis(octadecylamino)pyrimidine-5-carbaldehyde?
The InChIKey is AETGOTRZKONMTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H77ClN4O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-43-40-38(37-47)39(42)45-41(46-40)44-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37H,3-36H2,1-2H3,(H2,43,44,45,46).
What are the key properties of 4-chloro-2,6-bis(octadecylamino)pyrimidine-5-carbaldehyde?
4-chloro-2,6-bis(octadecylamino)pyrimidine-5-carbaldehyde has a molecular weight of 677.55 g/mol, XLogP of 14.29, 37 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2,6-bis(octadecylamino)pyrimidine-5-carbaldehyde is sourced from PubChem (CID 91447254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).