4-[2-(2-propan-2-yloxyanilino)pyrimidine-5-carbonyl]piperazine-1-carbaldehyde

C19H23N5O3 — CID 109254405

IUPAC4-[2-(2-propan-2-yloxyanilino)pyrimidine-5-carbonyl]piperazine-1-carbaldehyde
SMILESCC(C)Oc1ccccc1Nc1ncc(C(=O)N2CCN(C=O)CC2)cn1
InChIInChI=1S/C19H23N5O3/c1-14(2)27-17-6-4-3-5-16(17)22-19-20-11-15(12-21-19)18(26)24-9-7-23(13-25)8-10-24/h3-6,11-14H,7-10H2,1-2H3,(H,20,21,22)
InChIKeyMHROYOLPXFVZSV-UHFFFAOYSA-N
MW369.43 g/mol
LogP1.92
Rot. Bonds6

About 4-[2-(2-propan-2-yloxyanilino)pyrimidine-5-carbonyl]piperazine-1-carbaldehyde

4-[2-(2-propan-2-yloxyanilino)pyrimidine-5-carbonyl]piperazine-1-carbaldehyde (PubChem CID 109254405) has the molecular formula C19H23N5O3 and a molecular weight of 369.43 g/mol. Its IUPAC name is 4-[2-(2-propan-2-yloxyanilino)pyrimidine-5-carbonyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[2-(2-propan-2-yloxyanilino)pyrimidine-5-carbonyl]piperazine-1-carbaldehyde
PubChem CID109254405
Molecular FormulaC19H23N5O3
Molecular Weight369.43 g/mol
Exact Mass369.18
IUPAC Name4-[2-(2-propan-2-yloxyanilino)pyrimidine-5-carbonyl]piperazine-1-carbaldehyde
SMILESCC(C)Oc1ccccc1Nc1ncc(C(=O)N2CCN(C=O)CC2)cn1
InChIInChI=1S/C19H23N5O3/c1-14(2)27-17-6-4-3-5-16(17)22-19-20-11-15(12-21-19)18(26)24-9-7-23(13-25)8-10-24/h3-6,11-14H,7-10H2,1-2H3,(H,20,21,22)
InChIKeyMHROYOLPXFVZSV-UHFFFAOYSA-N
XLogP1.92
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(2-propan-2-yloxyanilino)pyridine-4-carbonyl]piperazine-1-carbaldehyde
CID 109168877
4-[2-(2,3-dimethylanilino)pyrimidine-5-carbonyl]piperazine-1-carbaldehyde
CID 109254373
3-(4-formylpiperazine-1-carbonyl)-N-(2-propan-2-yloxyphenyl)benzamide
CID 109053830
[2-(2-methoxyanilino)pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 109253755
azepan-1-yl-[6-(2-propan-2-yloxyanilino)-3-pyridinyl]methanone
CID 109162030
ethyl 4-[2-(2-methoxyanilino)pyrimidine-5-carbonyl]piperazine-1-carboxylate
CID 109261901
3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxo-N-(2-propan-2-yloxyphenyl)propanamide
CID 108961120
4-[2-(3-chloroanilino)pyrimidine-5-carbonyl]piperazine-1-carbaldehyde
CID 109254388
4-[5-(2-methoxyanilino)pyridine-3-carbonyl]piperazine-1-carbaldehyde
CID 109230814
4-[2-[4-(diethylamino)anilino]pyrimidine-5-carbonyl]piperazine-1-carbaldehyde
CID 109254421
[2-(2-ethylanilino)pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 109253729
4-[5-(2-methoxyanilino)pyrazine-2-carbonyl]piperazine-1-carbaldehyde
CID 109278823

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-propan-2-yloxyanilino)pyrimidine-5-carbonyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[2-(2-propan-2-yloxyanilino)pyrimidine-5-carbonyl]piperazine-1-carbaldehyde (CID 109254405) is 4-[2-(2-propan-2-yloxyanilino)pyrimidine-5-carbonyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[2-(2-propan-2-yloxyanilino)pyrimidine-5-carbonyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[2-(2-propan-2-yloxyanilino)pyrimidine-5-carbonyl]piperazine-1-carbaldehyde is CC(C)Oc1ccccc1Nc1ncc(C(=O)N2CCN(C=O)CC2)cn1.
What is the InChIKey of 4-[2-(2-propan-2-yloxyanilino)pyrimidine-5-carbonyl]piperazine-1-carbaldehyde?
The InChIKey is MHROYOLPXFVZSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O3/c1-14(2)27-17-6-4-3-5-16(17)22-19-20-11-15(12-21-19)18(26)24-9-7-23(13-25)8-10-24/h3-6,11-14H,7-10H2,1-2H3,(H,20,21,22).
What are the key properties of 4-[2-(2-propan-2-yloxyanilino)pyrimidine-5-carbonyl]piperazine-1-carbaldehyde?
4-[2-(2-propan-2-yloxyanilino)pyrimidine-5-carbonyl]piperazine-1-carbaldehyde has a molecular weight of 369.43 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-propan-2-yloxyanilino)pyrimidine-5-carbonyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 109254405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).