4-chloro-2-methyl-6-(3-propoxypiperidin-1-yl)pyrimidine-5-carbaldehyde

C14H20ClN3O2 — CID 80732072

IUPAC4-chloro-2-methyl-6-(3-propoxypiperidin-1-yl)pyrimidine-5-carbaldehyde
SMILESCCCOC1CCCN(c2nc(C)nc(Cl)c2C=O)C1
InChIInChI=1S/C14H20ClN3O2/c1-3-7-20-11-5-4-6-18(8-11)14-12(9-19)13(15)16-10(2)17-14/h9,11H,3-8H2,1-2H3
InChIKeyDZXQUXHEMBAPSY-UHFFFAOYSA-N
MW297.79 g/mol
LogP2.65
Rot. Bonds5

About 4-chloro-2-methyl-6-(3-propoxypiperidin-1-yl)pyrimidine-5-carbaldehyde

4-chloro-2-methyl-6-(3-propoxypiperidin-1-yl)pyrimidine-5-carbaldehyde (PubChem CID 80732072) has the molecular formula C14H20ClN3O2 and a molecular weight of 297.79 g/mol. Its IUPAC name is 4-chloro-2-methyl-6-(3-propoxypiperidin-1-yl)pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-2-methyl-6-(3-propoxypiperidin-1-yl)pyrimidine-5-carbaldehyde
PubChem CID80732072
Molecular FormulaC14H20ClN3O2
Molecular Weight297.79 g/mol
Exact Mass297.12
IUPAC Name4-chloro-2-methyl-6-(3-propoxypiperidin-1-yl)pyrimidine-5-carbaldehyde
SMILESCCCOC1CCCN(c2nc(C)nc(Cl)c2C=O)C1
InChIInChI=1S/C14H20ClN3O2/c1-3-7-20-11-5-4-6-18(8-11)14-12(9-19)13(15)16-10(2)17-14/h9,11H,3-8H2,1-2H3
InChIKeyDZXQUXHEMBAPSY-UHFFFAOYSA-N
XLogP2.65
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-methyl-6-pyrrolidin-1-ylpyrimidine-5-carbaldehyde
CID 80732052
N-ethyl-2,5-dimethyl-6-(3-propoxypiperidin-1-yl)pyrimidin-4-amine
CID 80784750
1,3,6-trimethyl-4-[(3R)-3-propoxypiperidin-1-yl]pyrazolo[5,4-d]pyrimidine
CID 95882991
4-chloro-6-(3,4-dimethylpyrrolidin-1-yl)-2-methylpyrimidine-5-carbaldehyde
CID 80732678
4-chloro-6-(3-propoxypiperidin-1-yl)pyrimidin-5-amine
CID 63022907
5-chloro-4-(3-propoxypiperidin-1-yl)-1H-pyrimidin-6-one
CID 136989957
2-methyl-6-(3-propoxypiperidin-1-yl)pyrimidin-4-amine
CID 80806981
5-chloro-6-[(3S)-3-propoxypiperidin-1-yl]pyridine-3-carboxamide
CID 95099262
4-chloro-6-(1,1-dioxo-1,4-thiazepan-4-yl)-2-methylpyrimidine-5-carbaldehyde
CID 114083529
4-chloro-2-methyl-6-[4-(2-methylpropyl)piperazin-1-yl]pyrimidine-5-carbaldehyde
CID 80733170
4-chloro-2-(3-propoxypiperidin-1-yl)-1,3-thiazole
CID 83156216
4,5,6-trimethyl-2-(3-propoxypiperidin-1-yl)pyridine-3-carbonitrile
CID 135110937

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methyl-6-(3-propoxypiperidin-1-yl)pyrimidine-5-carbaldehyde?
The IUPAC name of 4-chloro-2-methyl-6-(3-propoxypiperidin-1-yl)pyrimidine-5-carbaldehyde (CID 80732072) is 4-chloro-2-methyl-6-(3-propoxypiperidin-1-yl)pyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-chloro-2-methyl-6-(3-propoxypiperidin-1-yl)pyrimidine-5-carbaldehyde?
The canonical SMILES for 4-chloro-2-methyl-6-(3-propoxypiperidin-1-yl)pyrimidine-5-carbaldehyde is CCCOC1CCCN(c2nc(C)nc(Cl)c2C=O)C1.
What is the InChIKey of 4-chloro-2-methyl-6-(3-propoxypiperidin-1-yl)pyrimidine-5-carbaldehyde?
The InChIKey is DZXQUXHEMBAPSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O2/c1-3-7-20-11-5-4-6-18(8-11)14-12(9-19)13(15)16-10(2)17-14/h9,11H,3-8H2,1-2H3.
What are the key properties of 4-chloro-2-methyl-6-(3-propoxypiperidin-1-yl)pyrimidine-5-carbaldehyde?
4-chloro-2-methyl-6-(3-propoxypiperidin-1-yl)pyrimidine-5-carbaldehyde has a molecular weight of 297.79 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methyl-6-(3-propoxypiperidin-1-yl)pyrimidine-5-carbaldehyde is sourced from PubChem (CID 80732072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).