4-chloro-6-[(1,4-dimethylpiperazin-2-yl)methylamino]-2-methylpyrimidine-5-carbaldehyde

C13H20ClN5O — CID 80725369

IUPAC4-chloro-6-[(1,4-dimethylpiperazin-2-yl)methylamino]-2-methylpyrimidine-5-carbaldehyde
SMILESCc1nc(Cl)c(C=O)c(NCC2CN(C)CCN2C)n1
InChIInChI=1S/C13H20ClN5O/c1-9-16-12(14)11(8-20)13(17-9)15-6-10-7-18(2)4-5-19(10)3/h8,10H,4-7H2,1-3H3,(H,15,16,17)
InChIKeyWTGJFKHLGUHXFR-UHFFFAOYSA-N
MW297.79 g/mol
LogP0.91
Rot. Bonds4

About 4-chloro-6-[(1,4-dimethylpiperazin-2-yl)methylamino]-2-methylpyrimidine-5-carbaldehyde

4-chloro-6-[(1,4-dimethylpiperazin-2-yl)methylamino]-2-methylpyrimidine-5-carbaldehyde (PubChem CID 80725369) has the molecular formula C13H20ClN5O and a molecular weight of 297.79 g/mol. Its IUPAC name is 4-chloro-6-[(1,4-dimethylpiperazin-2-yl)methylamino]-2-methylpyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-6-[(1,4-dimethylpiperazin-2-yl)methylamino]-2-methylpyrimidine-5-carbaldehyde
PubChem CID80725369
Molecular FormulaC13H20ClN5O
Molecular Weight297.79 g/mol
Exact Mass297.14
IUPAC Name4-chloro-6-[(1,4-dimethylpiperazin-2-yl)methylamino]-2-methylpyrimidine-5-carbaldehyde
SMILESCc1nc(Cl)c(C=O)c(NCC2CN(C)CCN2C)n1
InChIInChI=1S/C13H20ClN5O/c1-9-16-12(14)11(8-20)13(17-9)15-6-10-7-18(2)4-5-19(10)3/h8,10H,4-7H2,1-3H3,(H,15,16,17)
InChIKeyWTGJFKHLGUHXFR-UHFFFAOYSA-N
XLogP0.91
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(1,4-dimethylpiperazin-2-yl)methylamino]-2-methylpyrimidine-5-carbaldehyde?
The IUPAC name of 4-chloro-6-[(1,4-dimethylpiperazin-2-yl)methylamino]-2-methylpyrimidine-5-carbaldehyde (CID 80725369) is 4-chloro-6-[(1,4-dimethylpiperazin-2-yl)methylamino]-2-methylpyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-chloro-6-[(1,4-dimethylpiperazin-2-yl)methylamino]-2-methylpyrimidine-5-carbaldehyde?
The canonical SMILES for 4-chloro-6-[(1,4-dimethylpiperazin-2-yl)methylamino]-2-methylpyrimidine-5-carbaldehyde is Cc1nc(Cl)c(C=O)c(NCC2CN(C)CCN2C)n1.
What is the InChIKey of 4-chloro-6-[(1,4-dimethylpiperazin-2-yl)methylamino]-2-methylpyrimidine-5-carbaldehyde?
The InChIKey is WTGJFKHLGUHXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN5O/c1-9-16-12(14)11(8-20)13(17-9)15-6-10-7-18(2)4-5-19(10)3/h8,10H,4-7H2,1-3H3,(H,15,16,17).
What are the key properties of 4-chloro-6-[(1,4-dimethylpiperazin-2-yl)methylamino]-2-methylpyrimidine-5-carbaldehyde?
4-chloro-6-[(1,4-dimethylpiperazin-2-yl)methylamino]-2-methylpyrimidine-5-carbaldehyde has a molecular weight of 297.79 g/mol, XLogP of 0.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[(1,4-dimethylpiperazin-2-yl)methylamino]-2-methylpyrimidine-5-carbaldehyde is sourced from PubChem (CID 80725369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).