4-[2-(2,5-dichloroanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde

C16H17Cl2N5O — CID 112914627

IUPAC4-[2-(2,5-dichloroanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
SMILESCc1cc(N2CCN(C=O)CC2)nc(Nc2cc(Cl)ccc2Cl)n1
InChIInChI=1S/C16H17Cl2N5O/c1-11-8-15(23-6-4-22(10-24)5-7-23)21-16(19-11)20-14-9-12(17)2-3-13(14)18/h2-3,8-10H,4-7H2,1H3,(H,19,20,21)
InChIKeyYTHCKOQSVLLPPQ-UHFFFAOYSA-N
MW366.25 g/mol
LogP3.11
Rot. Bonds4

About 4-[2-(2,5-dichloroanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde

4-[2-(2,5-dichloroanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde (PubChem CID 112914627) has the molecular formula C16H17Cl2N5O and a molecular weight of 366.25 g/mol. Its IUPAC name is 4-[2-(2,5-dichloroanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[2-(2,5-dichloroanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
PubChem CID112914627
Molecular FormulaC16H17Cl2N5O
Molecular Weight366.25 g/mol
Exact Mass365.08
IUPAC Name4-[2-(2,5-dichloroanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
SMILESCc1cc(N2CCN(C=O)CC2)nc(Nc2cc(Cl)ccc2Cl)n1
InChIInChI=1S/C16H17Cl2N5O/c1-11-8-15(23-6-4-22(10-24)5-7-23)21-16(19-11)20-14-9-12(17)2-3-13(14)18/h2-3,8-10H,4-7H2,1H3,(H,19,20,21)
InChIKeyYTHCKOQSVLLPPQ-UHFFFAOYSA-N
XLogP3.11
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.25
LogP ≤ 53.11
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-[2-(5-chloro-2-methoxyanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112914573
4-[2-(2-fluoroanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112914561
4-[6-methyl-2-(2-methylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112914538
4-[2-(3,4-difluoroanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112914641
4-[2-[2-(2,4-dichlorophenyl)ethylamino]-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112914534
2-[[4-(4-formylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112914635
4-[6-methyl-2-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112914587
1-[4-[2-(2,4-dichloroanilino)-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112914949
N-(2-chlorophenyl)-4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
CID 112913869
4-[2-(2-ethoxyanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112914579
methyl 2-[[4-(4-formylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112914594
N-(4-chloro-2-methylphenyl)-4-methyl-6-pyrrolidin-1-ylpyrimidin-2-amine
CID 112909339

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,5-dichloroanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[2-(2,5-dichloroanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde (CID 112914627) is 4-[2-(2,5-dichloroanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[2-(2,5-dichloroanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[2-(2,5-dichloroanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde is Cc1cc(N2CCN(C=O)CC2)nc(Nc2cc(Cl)ccc2Cl)n1.
What is the InChIKey of 4-[2-(2,5-dichloroanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde?
The InChIKey is YTHCKOQSVLLPPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2N5O/c1-11-8-15(23-6-4-22(10-24)5-7-23)21-16(19-11)20-14-9-12(17)2-3-13(14)18/h2-3,8-10H,4-7H2,1H3,(H,19,20,21).
What are the key properties of 4-[2-(2,5-dichloroanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde?
4-[2-(2,5-dichloroanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde has a molecular weight of 366.25 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,5-dichloroanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde is sourced from PubChem (CID 112914627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).