4-[6-(2-methylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde

C16H19N5O — CID 112858270

IUPAC4-[6-(2-methylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde
SMILESCc1ccccc1Nc1cc(N2CCN(C=O)CC2)ncn1
InChIInChI=1S/C16H19N5O/c1-13-4-2-3-5-14(13)19-15-10-16(18-11-17-15)21-8-6-20(12-22)7-9-21/h2-5,10-12H,6-9H2,1H3,(H,17,18,19)
InChIKeyDHDITLNJJHNIBR-UHFFFAOYSA-N
MW297.36 g/mol
LogP1.81
Rot. Bonds4

About 4-[6-(2-methylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde

4-[6-(2-methylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde (PubChem CID 112858270) has the molecular formula C16H19N5O and a molecular weight of 297.36 g/mol. Its IUPAC name is 4-[6-(2-methylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[6-(2-methylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde
PubChem CID112858270
Molecular FormulaC16H19N5O
Molecular Weight297.36 g/mol
Exact Mass297.16
IUPAC Name4-[6-(2-methylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde
SMILESCc1ccccc1Nc1cc(N2CCN(C=O)CC2)ncn1
InChIInChI=1S/C16H19N5O/c1-13-4-2-3-5-14(13)19-15-10-16(18-11-17-15)21-8-6-20(12-22)7-9-21/h2-5,10-12H,6-9H2,1H3,(H,17,18,19)
InChIKeyDHDITLNJJHNIBR-UHFFFAOYSA-N
XLogP1.81
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[6-(2-tert-butylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112858291
2-[[6-(4-formylpiperazin-1-yl)pyrimidin-4-yl]amino]benzonitrile
CID 112858368
4-[6-(3,4-dimethylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112858278
6-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(2-methylphenyl)pyrimidin-4-amine
CID 112864698
6-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-methylphenyl)pyrimidin-4-amine
CID 112863083
4-[6-(2-methylanilino)-2-phenylpyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112881087
4-[6-(2,4-dimethoxyanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112858317
4-[6-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112858305
N-(2,3-dimethylphenyl)-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 112863304
4-[6-(3-fluoroanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112858341
4-[6-methyl-2-(2-methylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112914538
4-[2-(2-methylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112888570

Frequently Asked Questions

What is the IUPAC name of 4-[6-(2-methylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[6-(2-methylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde (CID 112858270) is 4-[6-(2-methylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[6-(2-methylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[6-(2-methylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde is Cc1ccccc1Nc1cc(N2CCN(C=O)CC2)ncn1.
What is the InChIKey of 4-[6-(2-methylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde?
The InChIKey is DHDITLNJJHNIBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O/c1-13-4-2-3-5-14(13)19-15-10-16(18-11-17-15)21-8-6-20(12-22)7-9-21/h2-5,10-12H,6-9H2,1H3,(H,17,18,19).
What are the key properties of 4-[6-(2-methylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde?
4-[6-(2-methylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde has a molecular weight of 297.36 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(2-methylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde is sourced from PubChem (CID 112858270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).