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

C12H17ClN4O — CID 80732766

IUPAC4-chloro-6-(3,4-dimethylpiperazin-1-yl)-2-methylpyrimidine-5-carbaldehyde
SMILESCc1nc(Cl)c(C=O)c(N2CCN(C)C(C)C2)n1
InChIInChI=1S/C12H17ClN4O/c1-8-6-17(5-4-16(8)3)12-10(7-18)11(13)14-9(2)15-12/h7-8H,4-6H2,1-3H3
InChIKeyAHRBFHNWPFEEKV-UHFFFAOYSA-N
MW268.75 g/mol
LogP1.39
Rot. Bonds2

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

4-chloro-6-(3,4-dimethylpiperazin-1-yl)-2-methylpyrimidine-5-carbaldehyde (PubChem CID 80732766) has the molecular formula C12H17ClN4O and a molecular weight of 268.75 g/mol. Its IUPAC name is 4-chloro-6-(3,4-dimethylpiperazin-1-yl)-2-methylpyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-6-(3,4-dimethylpiperazin-1-yl)-2-methylpyrimidine-5-carbaldehyde
PubChem CID80732766
Molecular FormulaC12H17ClN4O
Molecular Weight268.75 g/mol
Exact Mass268.11
IUPAC Name4-chloro-6-(3,4-dimethylpiperazin-1-yl)-2-methylpyrimidine-5-carbaldehyde
SMILESCc1nc(Cl)c(C=O)c(N2CCN(C)C(C)C2)n1
InChIInChI=1S/C12H17ClN4O/c1-8-6-17(5-4-16(8)3)12-10(7-18)11(13)14-9(2)15-12/h7-8H,4-6H2,1-3H3
InChIKeyAHRBFHNWPFEEKV-UHFFFAOYSA-N
XLogP1.39
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.75
LogP ≤ 51.39
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-6-(3,4-dimethylpyrrolidin-1-yl)-2-methylpyrimidine-5-carbaldehyde
CID 80732678
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-2-methyl-6-[4-(2-methylpropyl)piperazin-1-yl]pyrimidine-5-carbaldehyde
CID 80733170
4-chloro-2-methyl-6-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)pyrimidine-5-carbaldehyde
CID 114411143
3,6-dichloro-5-(3,4-dimethylpiperazin-1-yl)-1,2,4-triazine
CID 81036781
4-chloro-6-(1,1-dioxo-1,4-thiazepan-4-yl)-2-methylpyrimidine-5-carbaldehyde
CID 114083529
4-(3-chloro-2-pyridinyl)-1,2-dimethylpiperazine
CID 71195511
4-chloro-6-(2-ethylpyrrolidin-1-yl)-2-methylpyrimidine-5-carbaldehyde
CID 80733265
4-chloro-6-(2,2-dimethylmorpholin-4-yl)-2-methylpyrimidine-5-carbaldehyde
CID 80732280
[6-[(3R)-3,4-dimethylpiperazin-1-yl]-5-fluoro-2-methylpyrimidin-4-yl]hydrazine
CID 66936099
4-chloro-6-[(1,4-dimethylpiperazin-2-yl)methylamino]-2-methylpyrimidine-5-carbaldehyde
CID 80725369

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-(3,4-dimethylpiperazin-1-yl)-2-methylpyrimidine-5-carbaldehyde?
The IUPAC name of 4-chloro-6-(3,4-dimethylpiperazin-1-yl)-2-methylpyrimidine-5-carbaldehyde (CID 80732766) is 4-chloro-6-(3,4-dimethylpiperazin-1-yl)-2-methylpyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-chloro-6-(3,4-dimethylpiperazin-1-yl)-2-methylpyrimidine-5-carbaldehyde?
The canonical SMILES for 4-chloro-6-(3,4-dimethylpiperazin-1-yl)-2-methylpyrimidine-5-carbaldehyde is Cc1nc(Cl)c(C=O)c(N2CCN(C)C(C)C2)n1.
What is the InChIKey of 4-chloro-6-(3,4-dimethylpiperazin-1-yl)-2-methylpyrimidine-5-carbaldehyde?
The InChIKey is AHRBFHNWPFEEKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN4O/c1-8-6-17(5-4-16(8)3)12-10(7-18)11(13)14-9(2)15-12/h7-8H,4-6H2,1-3H3.
What are the key properties of 4-chloro-6-(3,4-dimethylpiperazin-1-yl)-2-methylpyrimidine-5-carbaldehyde?
4-chloro-6-(3,4-dimethylpiperazin-1-yl)-2-methylpyrimidine-5-carbaldehyde has a molecular weight of 268.75 g/mol, XLogP of 1.39, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(3,4-dimethylpiperazin-1-yl)-2-methylpyrimidine-5-carbaldehyde is sourced from PubChem (CID 80732766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).