4-chloro-6-(3,3-dimethylmorpholin-4-yl)-2-methylpyrimidine-5-carbaldehyde

C12H16ClN3O2 — CID 80732381

IUPAC4-chloro-6-(3,3-dimethylmorpholin-4-yl)-2-methylpyrimidine-5-carbaldehyde
SMILESCc1nc(Cl)c(C=O)c(N2CCOCC2(C)C)n1
InChIInChI=1S/C12H16ClN3O2/c1-8-14-10(13)9(6-17)11(15-8)16-4-5-18-7-12(16,2)3/h6H,4-5,7H2,1-3H3
InChIKeyYFLOVVFMMITWII-UHFFFAOYSA-N
MW269.73 g/mol
LogP1.87
Rot. Bonds2

About 4-chloro-6-(3,3-dimethylmorpholin-4-yl)-2-methylpyrimidine-5-carbaldehyde

4-chloro-6-(3,3-dimethylmorpholin-4-yl)-2-methylpyrimidine-5-carbaldehyde (PubChem CID 80732381) has the molecular formula C12H16ClN3O2 and a molecular weight of 269.73 g/mol. Its IUPAC name is 4-chloro-6-(3,3-dimethylmorpholin-4-yl)-2-methylpyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-6-(3,3-dimethylmorpholin-4-yl)-2-methylpyrimidine-5-carbaldehyde
PubChem CID80732381
Molecular FormulaC12H16ClN3O2
Molecular Weight269.73 g/mol
Exact Mass269.09
IUPAC Name4-chloro-6-(3,3-dimethylmorpholin-4-yl)-2-methylpyrimidine-5-carbaldehyde
SMILESCc1nc(Cl)c(C=O)c(N2CCOCC2(C)C)n1
InChIInChI=1S/C12H16ClN3O2/c1-8-14-10(13)9(6-17)11(15-8)16-4-5-18-7-12(16,2)3/h6H,4-5,7H2,1-3H3
InChIKeyYFLOVVFMMITWII-UHFFFAOYSA-N
XLogP1.87
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(3,3-dimethylmorpholin-4-yl)-2-methylpyrimidine-5-carbaldehyde?
The IUPAC name of 4-chloro-6-(3,3-dimethylmorpholin-4-yl)-2-methylpyrimidine-5-carbaldehyde (CID 80732381) is 4-chloro-6-(3,3-dimethylmorpholin-4-yl)-2-methylpyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-chloro-6-(3,3-dimethylmorpholin-4-yl)-2-methylpyrimidine-5-carbaldehyde?
The canonical SMILES for 4-chloro-6-(3,3-dimethylmorpholin-4-yl)-2-methylpyrimidine-5-carbaldehyde is Cc1nc(Cl)c(C=O)c(N2CCOCC2(C)C)n1.
What is the InChIKey of 4-chloro-6-(3,3-dimethylmorpholin-4-yl)-2-methylpyrimidine-5-carbaldehyde?
The InChIKey is YFLOVVFMMITWII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O2/c1-8-14-10(13)9(6-17)11(15-8)16-4-5-18-7-12(16,2)3/h6H,4-5,7H2,1-3H3.
What are the key properties of 4-chloro-6-(3,3-dimethylmorpholin-4-yl)-2-methylpyrimidine-5-carbaldehyde?
4-chloro-6-(3,3-dimethylmorpholin-4-yl)-2-methylpyrimidine-5-carbaldehyde has a molecular weight of 269.73 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(3,3-dimethylmorpholin-4-yl)-2-methylpyrimidine-5-carbaldehyde is sourced from PubChem (CID 80732381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).