4-[2-(3-chloroanilino)pyrimidine-5-carbonyl]piperazine-1-carbaldehyde

C16H16ClN5O2 — CID 109254388

IUPAC4-[2-(3-chloroanilino)pyrimidine-5-carbonyl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(C(=O)c2cnc(Nc3cccc(Cl)c3)nc2)CC1
InChIInChI=1S/C16H16ClN5O2/c17-13-2-1-3-14(8-13)20-16-18-9-12(10-19-16)15(24)22-6-4-21(11-23)5-7-22/h1-3,8-11H,4-7H2,(H,18,19,20)
InChIKeyDXQJHFPEXMTDHI-UHFFFAOYSA-N
MW345.79 g/mol
LogP1.79
Rot. Bonds4

About 4-[2-(3-chloroanilino)pyrimidine-5-carbonyl]piperazine-1-carbaldehyde

4-[2-(3-chloroanilino)pyrimidine-5-carbonyl]piperazine-1-carbaldehyde (PubChem CID 109254388) has the molecular formula C16H16ClN5O2 and a molecular weight of 345.79 g/mol. Its IUPAC name is 4-[2-(3-chloroanilino)pyrimidine-5-carbonyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[2-(3-chloroanilino)pyrimidine-5-carbonyl]piperazine-1-carbaldehyde
PubChem CID109254388
Molecular FormulaC16H16ClN5O2
Molecular Weight345.79 g/mol
Exact Mass345.10
IUPAC Name4-[2-(3-chloroanilino)pyrimidine-5-carbonyl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(C(=O)c2cnc(Nc3cccc(Cl)c3)nc2)CC1
InChIInChI=1S/C16H16ClN5O2/c17-13-2-1-3-14(8-13)20-16-18-9-12(10-19-16)15(24)22-6-4-21(11-23)5-7-22/h1-3,8-11H,4-7H2,(H,18,19,20)
InChIKeyDXQJHFPEXMTDHI-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

1-[4-[2-(3-chloroanilino)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone
CID 109254682
[2-(3-chloroanilino)pyrimidin-5-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 109262201
[2-(3-chloroanilino)pyrimidin-5-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 109261603
4-[2-(1,3-benzodioxol-5-ylamino)pyrimidine-5-carbonyl]piperazine-1-carbaldehyde
CID 109254428
4-[2-(2,3-dimethylanilino)pyrimidine-5-carbonyl]piperazine-1-carbaldehyde
CID 109254373
4-[2-[4-(diethylamino)anilino]pyrimidine-5-carbonyl]piperazine-1-carbaldehyde
CID 109254421
N-[3-[[5-(4-formylpiperazine-1-carbonyl)-2-pyridinyl]amino]phenyl]acetamide
CID 109155045
2-(3-chloroanilino)-N-(3-chlorophenyl)pyrimidine-5-carboxamide
CID 109268705
[2-(3-chloroanilino)pyrimidin-5-yl]-(2-ethylpiperidin-1-yl)methanone
CID 109264158
[2-(3-methylanilino)pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 109249984
azepan-1-yl-[2-(3-bromoanilino)pyrimidin-5-yl]methanone
CID 109264922
1-[4-[2-(3-chloro-4-fluoroanilino)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone
CID 109254688

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-chloroanilino)pyrimidine-5-carbonyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[2-(3-chloroanilino)pyrimidine-5-carbonyl]piperazine-1-carbaldehyde (CID 109254388) is 4-[2-(3-chloroanilino)pyrimidine-5-carbonyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[2-(3-chloroanilino)pyrimidine-5-carbonyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[2-(3-chloroanilino)pyrimidine-5-carbonyl]piperazine-1-carbaldehyde is O=CN1CCN(C(=O)c2cnc(Nc3cccc(Cl)c3)nc2)CC1.
What is the InChIKey of 4-[2-(3-chloroanilino)pyrimidine-5-carbonyl]piperazine-1-carbaldehyde?
The InChIKey is DXQJHFPEXMTDHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN5O2/c17-13-2-1-3-14(8-13)20-16-18-9-12(10-19-16)15(24)22-6-4-21(11-23)5-7-22/h1-3,8-11H,4-7H2,(H,18,19,20).
What are the key properties of 4-[2-(3-chloroanilino)pyrimidine-5-carbonyl]piperazine-1-carbaldehyde?
4-[2-(3-chloroanilino)pyrimidine-5-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-(3-chloroanilino)pyrimidine-5-carbonyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 109254388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).