4-chloro-6-(3,4-dimethylpyrrolidin-1-yl)-2-methylpyrimidine-5-carbaldehyde

C12H16ClN3O — CID 80732678

IUPAC4-chloro-6-(3,4-dimethylpyrrolidin-1-yl)-2-methylpyrimidine-5-carbaldehyde
SMILESCc1nc(Cl)c(C=O)c(N2CC(C)C(C)C2)n1
InChIInChI=1S/C12H16ClN3O/c1-7-4-16(5-8(7)2)12-10(6-17)11(13)14-9(3)15-12/h6-8H,4-5H2,1-3H3
InChIKeyHUJFVVITMNHOLU-UHFFFAOYSA-N
MW253.73 g/mol
LogP2.34
Rot. Bonds2

About 4-chloro-6-(3,4-dimethylpyrrolidin-1-yl)-2-methylpyrimidine-5-carbaldehyde

4-chloro-6-(3,4-dimethylpyrrolidin-1-yl)-2-methylpyrimidine-5-carbaldehyde (PubChem CID 80732678) has the molecular formula C12H16ClN3O and a molecular weight of 253.73 g/mol. Its IUPAC name is 4-chloro-6-(3,4-dimethylpyrrolidin-1-yl)-2-methylpyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-6-(3,4-dimethylpyrrolidin-1-yl)-2-methylpyrimidine-5-carbaldehyde
PubChem CID80732678
Molecular FormulaC12H16ClN3O
Molecular Weight253.73 g/mol
Exact Mass253.10
IUPAC Name4-chloro-6-(3,4-dimethylpyrrolidin-1-yl)-2-methylpyrimidine-5-carbaldehyde
SMILESCc1nc(Cl)c(C=O)c(N2CC(C)C(C)C2)n1
InChIInChI=1S/C12H16ClN3O/c1-7-4-16(5-8(7)2)12-10(6-17)11(13)14-9(3)15-12/h6-8H,4-5H2,1-3H3
InChIKeyHUJFVVITMNHOLU-UHFFFAOYSA-N
XLogP2.34
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 52.34
H-Bond Donors ≤ 50
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-(3,4-dimethylpyrrolidin-1-yl)-2-methylpyrimidine-5-carbaldehyde?
The IUPAC name of 4-chloro-6-(3,4-dimethylpyrrolidin-1-yl)-2-methylpyrimidine-5-carbaldehyde (CID 80732678) is 4-chloro-6-(3,4-dimethylpyrrolidin-1-yl)-2-methylpyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-chloro-6-(3,4-dimethylpyrrolidin-1-yl)-2-methylpyrimidine-5-carbaldehyde?
The canonical SMILES for 4-chloro-6-(3,4-dimethylpyrrolidin-1-yl)-2-methylpyrimidine-5-carbaldehyde is Cc1nc(Cl)c(C=O)c(N2CC(C)C(C)C2)n1.
What is the InChIKey of 4-chloro-6-(3,4-dimethylpyrrolidin-1-yl)-2-methylpyrimidine-5-carbaldehyde?
The InChIKey is HUJFVVITMNHOLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O/c1-7-4-16(5-8(7)2)12-10(6-17)11(13)14-9(3)15-12/h6-8H,4-5H2,1-3H3.
What are the key properties of 4-chloro-6-(3,4-dimethylpyrrolidin-1-yl)-2-methylpyrimidine-5-carbaldehyde?
4-chloro-6-(3,4-dimethylpyrrolidin-1-yl)-2-methylpyrimidine-5-carbaldehyde has a molecular weight of 253.73 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(3,4-dimethylpyrrolidin-1-yl)-2-methylpyrimidine-5-carbaldehyde is sourced from PubChem (CID 80732678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).