4-[2-(2-chloroanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde

C16H16ClN5O2 — CID 109302912

IUPAC4-[2-(2-chloroanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(C(=O)c2ccnc(Nc3ccccc3Cl)n2)CC1
InChIInChI=1S/C16H16ClN5O2/c17-12-3-1-2-4-13(12)19-16-18-6-5-14(20-16)15(24)22-9-7-21(11-23)8-10-22/h1-6,11H,7-10H2,(H,18,19,20)
InChIKeyBUBHGINXSZBBCL-UHFFFAOYSA-N
MW345.79 g/mol
LogP1.79
Rot. Bonds4

About 4-[2-(2-chloroanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde

4-[2-(2-chloroanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde (PubChem CID 109302912) has the molecular formula C16H16ClN5O2 and a molecular weight of 345.79 g/mol. Its IUPAC name is 4-[2-(2-chloroanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[2-(2-chloroanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
PubChem CID109302912
Molecular FormulaC16H16ClN5O2
Molecular Weight345.79 g/mol
Exact Mass345.10
IUPAC Name4-[2-(2-chloroanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(C(=O)c2ccnc(Nc3ccccc3Cl)n2)CC1
InChIInChI=1S/C16H16ClN5O2/c17-12-3-1-2-4-13(12)19-16-18-6-5-14(20-16)15(24)22-9-7-21(11-23)8-10-22/h1-6,11H,7-10H2,(H,18,19,20)
InChIKeyBUBHGINXSZBBCL-UHFFFAOYSA-N
XLogP1.79
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.79
LogP ≤ 51.79
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-(2-fluoroanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109302910
4-[2-(2-propan-2-ylanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109302903
[2-(2-chloroanilino)pyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 109299236
4-[2-(2,4-difluoroanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109302958
4-[2-(4-ethylanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109302900
methyl 4-[[4-(4-formylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]benzoate
CID 109302944
N-(2-chlorophenyl)-4-(4-formylpiperazine-1-carbonyl)pyridine-2-carboxamide
CID 109084701
4-[2-[4-(diethylamino)-2-methylanilino]pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109302967
4-(2-anilinopyrimidine-4-carbonyl)piperazine-1-carboxylic acid
CID 174220417
[2-(2-bromoanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109302335
4-[2-(pyridin-4-ylmethylamino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109302844
pyrrolidin-1-yl-[2-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]methanone
CID 109297787

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-chloroanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[2-(2-chloroanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde (CID 109302912) is 4-[2-(2-chloroanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[2-(2-chloroanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[2-(2-chloroanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde is O=CN1CCN(C(=O)c2ccnc(Nc3ccccc3Cl)n2)CC1.
What is the InChIKey of 4-[2-(2-chloroanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde?
The InChIKey is BUBHGINXSZBBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN5O2/c17-12-3-1-2-4-13(12)19-16-18-6-5-14(20-16)15(24)22-9-7-21(11-23)8-10-22/h1-6,11H,7-10H2,(H,18,19,20).
What are the key properties of 4-[2-(2-chloroanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde?
4-[2-(2-chloroanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde has a molecular weight of 345.79 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-chloroanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 109302912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).