4-chloro-6-(cyclooctylamino)-2-methylpyrimidine-5-carbaldehyde

C14H20ClN3O — CID 80731884

IUPAC4-chloro-6-(cyclooctylamino)-2-methylpyrimidine-5-carbaldehyde
SMILESCc1nc(Cl)c(C=O)c(NC2CCCCCCC2)n1
InChIInChI=1S/C14H20ClN3O/c1-10-16-13(15)12(9-19)14(17-10)18-11-7-5-3-2-4-6-8-11/h9,11H,2-8H2,1H3,(H,16,17,18)
InChIKeyGZXWKVWXQKNVOB-UHFFFAOYSA-N
MW281.79 g/mol
LogP3.78
Rot. Bonds3

About 4-chloro-6-(cyclooctylamino)-2-methylpyrimidine-5-carbaldehyde

4-chloro-6-(cyclooctylamino)-2-methylpyrimidine-5-carbaldehyde (PubChem CID 80731884) has the molecular formula C14H20ClN3O and a molecular weight of 281.79 g/mol. Its IUPAC name is 4-chloro-6-(cyclooctylamino)-2-methylpyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-6-(cyclooctylamino)-2-methylpyrimidine-5-carbaldehyde
PubChem CID80731884
Molecular FormulaC14H20ClN3O
Molecular Weight281.79 g/mol
Exact Mass281.13
IUPAC Name4-chloro-6-(cyclooctylamino)-2-methylpyrimidine-5-carbaldehyde
SMILESCc1nc(Cl)c(C=O)c(NC2CCCCCCC2)n1
InChIInChI=1S/C14H20ClN3O/c1-10-16-13(15)12(9-19)14(17-10)18-11-7-5-3-2-4-6-8-11/h9,11H,2-8H2,1H3,(H,16,17,18)
InChIKeyGZXWKVWXQKNVOB-UHFFFAOYSA-N
XLogP3.78
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.79
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(cyclooctylamino)-2-methylpyrimidine-5-carbaldehyde?
The IUPAC name of 4-chloro-6-(cyclooctylamino)-2-methylpyrimidine-5-carbaldehyde (CID 80731884) is 4-chloro-6-(cyclooctylamino)-2-methylpyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-chloro-6-(cyclooctylamino)-2-methylpyrimidine-5-carbaldehyde?
The canonical SMILES for 4-chloro-6-(cyclooctylamino)-2-methylpyrimidine-5-carbaldehyde is Cc1nc(Cl)c(C=O)c(NC2CCCCCCC2)n1.
What is the InChIKey of 4-chloro-6-(cyclooctylamino)-2-methylpyrimidine-5-carbaldehyde?
The InChIKey is GZXWKVWXQKNVOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O/c1-10-16-13(15)12(9-19)14(17-10)18-11-7-5-3-2-4-6-8-11/h9,11H,2-8H2,1H3,(H,16,17,18).
What are the key properties of 4-chloro-6-(cyclooctylamino)-2-methylpyrimidine-5-carbaldehyde?
4-chloro-6-(cyclooctylamino)-2-methylpyrimidine-5-carbaldehyde has a molecular weight of 281.79 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(cyclooctylamino)-2-methylpyrimidine-5-carbaldehyde is sourced from PubChem (CID 80731884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).