4-chloro-6-[(4-ethylcyclohexyl)amino]-2-methylpyrimidine-5-carbaldehyde

C14H20ClN3O — CID 80732235

IUPAC4-chloro-6-[(4-ethylcyclohexyl)amino]-2-methylpyrimidine-5-carbaldehyde
SMILESCCC1CCC(Nc2nc(C)nc(Cl)c2C=O)CC1
InChIInChI=1S/C14H20ClN3O/c1-3-10-4-6-11(7-5-10)18-14-12(8-19)13(15)16-9(2)17-14/h8,10-11H,3-7H2,1-2H3,(H,16,17,18)
InChIKeyWMQUVBPLOFBHBC-UHFFFAOYSA-N
MW281.79 g/mol
LogP3.63
Rot. Bonds4

About 4-chloro-6-[(4-ethylcyclohexyl)amino]-2-methylpyrimidine-5-carbaldehyde

4-chloro-6-[(4-ethylcyclohexyl)amino]-2-methylpyrimidine-5-carbaldehyde (PubChem CID 80732235) has the molecular formula C14H20ClN3O and a molecular weight of 281.79 g/mol. Its IUPAC name is 4-chloro-6-[(4-ethylcyclohexyl)amino]-2-methylpyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-6-[(4-ethylcyclohexyl)amino]-2-methylpyrimidine-5-carbaldehyde
PubChem CID80732235
Molecular FormulaC14H20ClN3O
Molecular Weight281.79 g/mol
Exact Mass281.13
IUPAC Name4-chloro-6-[(4-ethylcyclohexyl)amino]-2-methylpyrimidine-5-carbaldehyde
SMILESCCC1CCC(Nc2nc(C)nc(Cl)c2C=O)CC1
InChIInChI=1S/C14H20ClN3O/c1-3-10-4-6-11(7-5-10)18-14-12(8-19)13(15)16-9(2)17-14/h8,10-11H,3-7H2,1-2H3,(H,16,17,18)
InChIKeyWMQUVBPLOFBHBC-UHFFFAOYSA-N
XLogP3.63
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.79
LogP ≤ 53.63
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-[(4-ethylcyclohexyl)amino]-2-methylpyrimidine-5-carbaldehyde?
The IUPAC name of 4-chloro-6-[(4-ethylcyclohexyl)amino]-2-methylpyrimidine-5-carbaldehyde (CID 80732235) is 4-chloro-6-[(4-ethylcyclohexyl)amino]-2-methylpyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-chloro-6-[(4-ethylcyclohexyl)amino]-2-methylpyrimidine-5-carbaldehyde?
The canonical SMILES for 4-chloro-6-[(4-ethylcyclohexyl)amino]-2-methylpyrimidine-5-carbaldehyde is CCC1CCC(Nc2nc(C)nc(Cl)c2C=O)CC1.
What is the InChIKey of 4-chloro-6-[(4-ethylcyclohexyl)amino]-2-methylpyrimidine-5-carbaldehyde?
The InChIKey is WMQUVBPLOFBHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O/c1-3-10-4-6-11(7-5-10)18-14-12(8-19)13(15)16-9(2)17-14/h8,10-11H,3-7H2,1-2H3,(H,16,17,18).
What are the key properties of 4-chloro-6-[(4-ethylcyclohexyl)amino]-2-methylpyrimidine-5-carbaldehyde?
4-chloro-6-[(4-ethylcyclohexyl)amino]-2-methylpyrimidine-5-carbaldehyde has a molecular weight of 281.79 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[(4-ethylcyclohexyl)amino]-2-methylpyrimidine-5-carbaldehyde is sourced from PubChem (CID 80732235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).