4-[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde

C18H19N5O4 — CID 109345832

IUPAC4-[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(C(=O)c2cc(Nc3ccc4c(c3)OCCO4)ncn2)CC1
InChIInChI=1S/C18H19N5O4/c24-12-22-3-5-23(6-4-22)18(25)14-10-17(20-11-19-14)21-13-1-2-15-16(9-13)27-8-7-26-15/h1-2,9-12H,3-8H2,(H,19,20,21)
InChIKeyGIVJDTNZXUAUBL-UHFFFAOYSA-N
MW369.38 g/mol
LogP0.91
Rot. Bonds4

About 4-[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde

4-[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde (PubChem CID 109345832) has the molecular formula C18H19N5O4 and a molecular weight of 369.38 g/mol. Its IUPAC name is 4-[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
PubChem CID109345832
Molecular FormulaC18H19N5O4
Molecular Weight369.38 g/mol
Exact Mass369.14
IUPAC Name4-[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(C(=O)c2cc(Nc3ccc4c(c3)OCCO4)ncn2)CC1
InChIInChI=1S/C18H19N5O4/c24-12-22-3-5-23(6-4-22)18(25)14-10-17(20-11-19-14)21-13-1-2-15-16(9-13)27-8-7-26-15/h1-2,9-12H,3-8H2,(H,19,20,21)
InChIKeyGIVJDTNZXUAUBL-UHFFFAOYSA-N
XLogP0.91
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 50.91
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

[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109345219
4-[6-(4-tert-butylanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109345787
[6-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 109342470
4-[5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-3-carbonyl]piperazine-1-carbaldehyde
CID 109230844
methyl 3-[[6-(4-formylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]benzoate
CID 109345821
1-[4-[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112858519
4-[2-(1,3-benzodioxol-5-ylamino)pyrimidine-5-carbonyl]piperazine-1-carbaldehyde
CID 109254428
6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-propan-2-ylpyrimidine-4-carboxamide
CID 109338994
[5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrazin-2-yl]-pyrrolidin-1-ylmethanone
CID 109273663
[6-(4-fluoroanilino)pyrimidin-4-yl]-morpholin-4-ylmethanone
CID 109343620
6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(4-fluorophenyl)pyrimidine-4-carboxamide
CID 109358024
N-benzyl-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidine-4-carboxamide
CID 109346748

Frequently Asked Questions

What is the IUPAC name of 4-[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde (CID 109345832) is 4-[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde is O=CN1CCN(C(=O)c2cc(Nc3ccc4c(c3)OCCO4)ncn2)CC1.
What is the InChIKey of 4-[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde?
The InChIKey is GIVJDTNZXUAUBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O4/c24-12-22-3-5-23(6-4-22)18(25)14-10-17(20-11-19-14)21-13-1-2-15-16(9-13)27-8-7-26-15/h1-2,9-12H,3-8H2,(H,19,20,21).
What are the key properties of 4-[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde?
4-[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde has a molecular weight of 369.38 g/mol, XLogP of 0.91, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 109345832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).