4-chloro-6-(2-ethylpyrrolidin-1-yl)-2-methylpyrimidine-5-carbaldehyde

C12H16ClN3O — CID 80733265

IUPAC4-chloro-6-(2-ethylpyrrolidin-1-yl)-2-methylpyrimidine-5-carbaldehyde
SMILESCCC1CCCN1c1nc(C)nc(Cl)c1C=O
InChIInChI=1S/C12H16ClN3O/c1-3-9-5-4-6-16(9)12-10(7-17)11(13)14-8(2)15-12/h7,9H,3-6H2,1-2H3
InChIKeyKISMQMRLFGHVSI-UHFFFAOYSA-N
MW253.73 g/mol
LogP2.63
Rot. Bonds3

About 4-chloro-6-(2-ethylpyrrolidin-1-yl)-2-methylpyrimidine-5-carbaldehyde

4-chloro-6-(2-ethylpyrrolidin-1-yl)-2-methylpyrimidine-5-carbaldehyde (PubChem CID 80733265) has the molecular formula C12H16ClN3O and a molecular weight of 253.73 g/mol. Its IUPAC name is 4-chloro-6-(2-ethylpyrrolidin-1-yl)-2-methylpyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-6-(2-ethylpyrrolidin-1-yl)-2-methylpyrimidine-5-carbaldehyde
PubChem CID80733265
Molecular FormulaC12H16ClN3O
Molecular Weight253.73 g/mol
Exact Mass253.10
IUPAC Name4-chloro-6-(2-ethylpyrrolidin-1-yl)-2-methylpyrimidine-5-carbaldehyde
SMILESCCC1CCCN1c1nc(C)nc(Cl)c1C=O
InChIInChI=1S/C12H16ClN3O/c1-3-9-5-4-6-16(9)12-10(7-17)11(13)14-8(2)15-12/h7,9H,3-6H2,1-2H3
InChIKeyKISMQMRLFGHVSI-UHFFFAOYSA-N
XLogP2.63
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-6-(3-ethylmorpholin-4-yl)-2-methylpyrimidine-5-carbaldehyde
CID 80732462
4-chloro-6-(2-ethyl-3-oxopiperazin-1-yl)-2-methylpyrimidine-5-carbaldehyde
CID 80732675
4-chloro-2-methyl-6-pyrrolidin-1-ylpyrimidine-5-carbaldehyde
CID 80732052
4-chloro-2-methyl-6-(3-propoxypiperidin-1-yl)pyrimidine-5-carbaldehyde
CID 80732072
4-chloro-6-(3,4-dimethylpiperazin-1-yl)-2-methylpyrimidine-5-carbaldehyde
CID 80732766
2-chloro-4-(2-ethylpyrrolidin-1-yl)-5-methylpyrimidine
CID 79075237
4-(6-chloro-5-formyl-2-methylpyrimidin-4-yl)morpholine-3-carboxamide
CID 83095423
4-(2-ethylpiperidin-1-yl)-1,6-dimethylpyrazolo[5,4-d]pyrimidine
CID 136525360
4-chloro-2-methyl-6-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)pyrimidine-5-carbaldehyde
CID 114411143
1-(6-chloro-4,5-dimethylpyridazin-3-yl)-2-ethylazepane
CID 104691054
4-chloro-2-methyl-6-[4-(2-methylpropyl)piperazin-1-yl]pyrimidine-5-carbaldehyde
CID 80733170
4-chloro-6-(1,1-dioxo-1,4-thiazepan-4-yl)-2-methylpyrimidine-5-carbaldehyde
CID 114083529

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-(2-ethylpyrrolidin-1-yl)-2-methylpyrimidine-5-carbaldehyde?
The IUPAC name of 4-chloro-6-(2-ethylpyrrolidin-1-yl)-2-methylpyrimidine-5-carbaldehyde (CID 80733265) is 4-chloro-6-(2-ethylpyrrolidin-1-yl)-2-methylpyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-chloro-6-(2-ethylpyrrolidin-1-yl)-2-methylpyrimidine-5-carbaldehyde?
The canonical SMILES for 4-chloro-6-(2-ethylpyrrolidin-1-yl)-2-methylpyrimidine-5-carbaldehyde is CCC1CCCN1c1nc(C)nc(Cl)c1C=O.
What is the InChIKey of 4-chloro-6-(2-ethylpyrrolidin-1-yl)-2-methylpyrimidine-5-carbaldehyde?
The InChIKey is KISMQMRLFGHVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O/c1-3-9-5-4-6-16(9)12-10(7-17)11(13)14-8(2)15-12/h7,9H,3-6H2,1-2H3.
What are the key properties of 4-chloro-6-(2-ethylpyrrolidin-1-yl)-2-methylpyrimidine-5-carbaldehyde?
4-chloro-6-(2-ethylpyrrolidin-1-yl)-2-methylpyrimidine-5-carbaldehyde has a molecular weight of 253.73 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(2-ethylpyrrolidin-1-yl)-2-methylpyrimidine-5-carbaldehyde is sourced from PubChem (CID 80733265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).