4-[2-(1,3-benzodioxol-5-ylamino)pyrimidine-5-carbonyl]piperazine-1-carbaldehyde

C17H17N5O4 — CID 109254428

IUPAC4-[2-(1,3-benzodioxol-5-ylamino)pyrimidine-5-carbonyl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(C(=O)c2cnc(Nc3ccc4c(c3)OCO4)nc2)CC1
InChIInChI=1S/C17H17N5O4/c23-10-21-3-5-22(6-4-21)16(24)12-8-18-17(19-9-12)20-13-1-2-14-15(7-13)26-11-25-14/h1-2,7-10H,3-6,11H2,(H,18,19,20)
InChIKeyLMQBSQLXTGOKTL-UHFFFAOYSA-N
MW355.35 g/mol
LogP0.86
Rot. Bonds4

About 4-[2-(1,3-benzodioxol-5-ylamino)pyrimidine-5-carbonyl]piperazine-1-carbaldehyde

4-[2-(1,3-benzodioxol-5-ylamino)pyrimidine-5-carbonyl]piperazine-1-carbaldehyde (PubChem CID 109254428) has the molecular formula C17H17N5O4 and a molecular weight of 355.35 g/mol. Its IUPAC name is 4-[2-(1,3-benzodioxol-5-ylamino)pyrimidine-5-carbonyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[2-(1,3-benzodioxol-5-ylamino)pyrimidine-5-carbonyl]piperazine-1-carbaldehyde
PubChem CID109254428
Molecular FormulaC17H17N5O4
Molecular Weight355.35 g/mol
Exact Mass355.13
IUPAC Name4-[2-(1,3-benzodioxol-5-ylamino)pyrimidine-5-carbonyl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(C(=O)c2cnc(Nc3ccc4c(c3)OCO4)nc2)CC1
InChIInChI=1S/C17H17N5O4/c23-10-21-3-5-22(6-4-21)16(24)12-8-18-17(19-9-12)20-13-1-2-14-15(7-13)26-11-25-14/h1-2,7-10H,3-6,11H2,(H,18,19,20)
InChIKeyLMQBSQLXTGOKTL-UHFFFAOYSA-N
XLogP0.86
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(3-chloroanilino)pyrimidine-5-carbonyl]piperazine-1-carbaldehyde
CID 109254388
4-[5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-3-carbonyl]piperazine-1-carbaldehyde
CID 109230844
4-[2-[4-(diethylamino)anilino]pyrimidine-5-carbonyl]piperazine-1-carbaldehyde
CID 109254421
4-[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109345832
4-[5-(1,3-benzodioxol-5-ylmethylamino)pyridine-3-carbonyl]piperazine-1-carbaldehyde
CID 109230730
2-anilino-N-(1,3-benzodioxol-5-yl)pyrimidine-5-carboxamide
CID 109265250
2-(1,3-benzodioxol-5-ylamino)-N-benzylpyrimidine-5-carboxamide
CID 109255345
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-5-yl]-(2,3-dihydroindol-1-yl)methanone
CID 109266119
2-(1,3-benzodioxol-5-ylamino)-N-(2-chlorophenyl)pyrimidine-5-carboxamide
CID 109268628
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-5-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 109266278
N-(1,3-benzodioxol-5-ylmethyl)-4-(4-formylpiperazine-1-carbonyl)pyridine-2-carboxamide
CID 109084647
4-[2-(2,3-dimethylanilino)pyrimidine-5-carbonyl]piperazine-1-carbaldehyde
CID 109254373

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,3-benzodioxol-5-ylamino)pyrimidine-5-carbonyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[2-(1,3-benzodioxol-5-ylamino)pyrimidine-5-carbonyl]piperazine-1-carbaldehyde (CID 109254428) is 4-[2-(1,3-benzodioxol-5-ylamino)pyrimidine-5-carbonyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[2-(1,3-benzodioxol-5-ylamino)pyrimidine-5-carbonyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[2-(1,3-benzodioxol-5-ylamino)pyrimidine-5-carbonyl]piperazine-1-carbaldehyde is O=CN1CCN(C(=O)c2cnc(Nc3ccc4c(c3)OCO4)nc2)CC1.
What is the InChIKey of 4-[2-(1,3-benzodioxol-5-ylamino)pyrimidine-5-carbonyl]piperazine-1-carbaldehyde?
The InChIKey is LMQBSQLXTGOKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O4/c23-10-21-3-5-22(6-4-21)16(24)12-8-18-17(19-9-12)20-13-1-2-14-15(7-13)26-11-25-14/h1-2,7-10H,3-6,11H2,(H,18,19,20).
What are the key properties of 4-[2-(1,3-benzodioxol-5-ylamino)pyrimidine-5-carbonyl]piperazine-1-carbaldehyde?
4-[2-(1,3-benzodioxol-5-ylamino)pyrimidine-5-carbonyl]piperazine-1-carbaldehyde has a molecular weight of 355.35 g/mol, XLogP of 0.86, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,3-benzodioxol-5-ylamino)pyrimidine-5-carbonyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 109254428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).