4-chloro-2-methyl-6-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)pyrimidine-5-carbaldehyde

C12H14ClN3O — CID 114411143

IUPAC4-chloro-2-methyl-6-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)pyrimidine-5-carbaldehyde
SMILESCC1=CCN(c2nc(C)nc(Cl)c2C=O)CC1
InChIInChI=1S/C12H14ClN3O/c1-8-3-5-16(6-4-8)12-10(7-17)11(13)14-9(2)15-12/h3,7H,4-6H2,1-2H3
InChIKeyDADSWHDEZOCEKE-UHFFFAOYSA-N
MW251.72 g/mol
LogP2.41
Rot. Bonds2

About 4-chloro-2-methyl-6-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)pyrimidine-5-carbaldehyde

4-chloro-2-methyl-6-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)pyrimidine-5-carbaldehyde (PubChem CID 114411143) has the molecular formula C12H14ClN3O and a molecular weight of 251.72 g/mol. Its IUPAC name is 4-chloro-2-methyl-6-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-2-methyl-6-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)pyrimidine-5-carbaldehyde
PubChem CID114411143
Molecular FormulaC12H14ClN3O
Molecular Weight251.72 g/mol
Exact Mass251.08
IUPAC Name4-chloro-2-methyl-6-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)pyrimidine-5-carbaldehyde
SMILESCC1=CCN(c2nc(C)nc(Cl)c2C=O)CC1
InChIInChI=1S/C12H14ClN3O/c1-8-3-5-16(6-4-8)12-10(7-17)11(13)14-9(2)15-12/h3,7H,4-6H2,1-2H3
InChIKeyDADSWHDEZOCEKE-UHFFFAOYSA-N
XLogP2.41
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.72
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methyl-6-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)pyrimidine-5-carbaldehyde?
The IUPAC name of 4-chloro-2-methyl-6-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)pyrimidine-5-carbaldehyde (CID 114411143) is 4-chloro-2-methyl-6-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)pyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-chloro-2-methyl-6-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)pyrimidine-5-carbaldehyde?
The canonical SMILES for 4-chloro-2-methyl-6-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)pyrimidine-5-carbaldehyde is CC1=CCN(c2nc(C)nc(Cl)c2C=O)CC1.
What is the InChIKey of 4-chloro-2-methyl-6-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)pyrimidine-5-carbaldehyde?
The InChIKey is DADSWHDEZOCEKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O/c1-8-3-5-16(6-4-8)12-10(7-17)11(13)14-9(2)15-12/h3,7H,4-6H2,1-2H3.
What are the key properties of 4-chloro-2-methyl-6-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)pyrimidine-5-carbaldehyde?
4-chloro-2-methyl-6-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)pyrimidine-5-carbaldehyde has a molecular weight of 251.72 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methyl-6-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)pyrimidine-5-carbaldehyde is sourced from PubChem (CID 114411143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).