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

C19H23N5O2 — CID 109302903

IUPAC4-[2-(2-propan-2-ylanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
SMILESCC(C)c1ccccc1Nc1nccc(C(=O)N2CCN(C=O)CC2)n1
InChIInChI=1S/C19H23N5O2/c1-14(2)15-5-3-4-6-16(15)21-19-20-8-7-17(22-19)18(26)24-11-9-23(13-25)10-12-24/h3-8,13-14H,9-12H2,1-2H3,(H,20,21,22)
InChIKeyGCMRNLLSZDVQEP-UHFFFAOYSA-N
MW353.43 g/mol
LogP2.26
Rot. Bonds5

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

4-[2-(2-propan-2-ylanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde (PubChem CID 109302903) has the molecular formula C19H23N5O2 and a molecular weight of 353.43 g/mol. Its IUPAC name is 4-[2-(2-propan-2-ylanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[2-(2-propan-2-ylanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
PubChem CID109302903
Molecular FormulaC19H23N5O2
Molecular Weight353.43 g/mol
Exact Mass353.19
IUPAC Name4-[2-(2-propan-2-ylanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
SMILESCC(C)c1ccccc1Nc1nccc(C(=O)N2CCN(C=O)CC2)n1
InChIInChI=1S/C19H23N5O2/c1-14(2)15-5-3-4-6-16(15)21-19-20-8-7-17(22-19)18(26)24-11-9-23(13-25)10-12-24/h3-8,13-14H,9-12H2,1-2H3,(H,20,21,22)
InChIKeyGCMRNLLSZDVQEP-UHFFFAOYSA-N
XLogP2.26
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 52.26
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-methylpiperidin-1-yl)-[2-(2-propan-2-ylanilino)pyrimidin-4-yl]methanone
CID 109299227
4-[2-(2-chloroanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109302912
4-[2-(2-fluoroanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109302910
4-[5-(2-propan-2-ylanilino)pyridine-2-carbonyl]piperazine-1-carbaldehyde
CID 109186985
2-(4-formylpiperazine-1-carbonyl)-N-(2-propan-2-ylphenyl)pyridine-4-carboxamide
CID 109084801
4-[2-(2,4-difluoroanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109302958
[2-(2-bromoanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109302335
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
[2-(2-ethylanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109302276
4-[2-[4-(diethylamino)-2-methylanilino]pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109302967
N-cyclopentyl-2-(2-propan-2-ylanilino)pyrimidine-4-carboxamide
CID 109298132

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-propan-2-ylanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[2-(2-propan-2-ylanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde (CID 109302903) is 4-[2-(2-propan-2-ylanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[2-(2-propan-2-ylanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[2-(2-propan-2-ylanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde is CC(C)c1ccccc1Nc1nccc(C(=O)N2CCN(C=O)CC2)n1.
What is the InChIKey of 4-[2-(2-propan-2-ylanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde?
The InChIKey is GCMRNLLSZDVQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O2/c1-14(2)15-5-3-4-6-16(15)21-19-20-8-7-17(22-19)18(26)24-11-9-23(13-25)10-12-24/h3-8,13-14H,9-12H2,1-2H3,(H,20,21,22).
What are the key properties of 4-[2-(2-propan-2-ylanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde?
4-[2-(2-propan-2-ylanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde has a molecular weight of 353.43 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-propan-2-ylanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 109302903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).