N-[2-(1,3-benzodioxol-5-yl)-5-oxochromeno[4,3-d]pyrimidin-4-yl]propanamide

C21H15N3O5 — CID 2047330

IUPACN-[2-(1,3-benzodioxol-5-yl)-5-oxochromeno[4,3-d]pyrimidin-4-yl]propanamide
SMILESCCC(=O)Nc1nc(-c2ccc3c(c2)OCO3)nc2c1c(=O)oc1ccccc12
InChIInChI=1S/C21H15N3O5/c1-2-16(25)22-20-17-18(12-5-3-4-6-13(12)29-21(17)26)23-19(24-20)11-7-8-14-15(9-11)28-10-27-14/h3-9H,2,10H2,1H3,(H,22,23,24,25)
InChIKeyZNKUSCBMSLLEIR-UHFFFAOYSA-N
MW389.37 g/mol
LogP3.48
Rot. Bonds3

About N-[2-(1,3-benzodioxol-5-yl)-5-oxochromeno[4,3-d]pyrimidin-4-yl]propanamide

N-[2-(1,3-benzodioxol-5-yl)-5-oxochromeno[4,3-d]pyrimidin-4-yl]propanamide (PubChem CID 2047330) has the molecular formula C21H15N3O5 and a molecular weight of 389.37 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)-5-oxochromeno[4,3-d]pyrimidin-4-yl]propanamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yl)-5-oxochromeno[4,3-d]pyrimidin-4-yl]propanamide
PubChem CID2047330
Molecular FormulaC21H15N3O5
Molecular Weight389.37 g/mol
Exact Mass389.10
IUPAC NameN-[2-(1,3-benzodioxol-5-yl)-5-oxochromeno[4,3-d]pyrimidin-4-yl]propanamide
SMILESCCC(=O)Nc1nc(-c2ccc3c(c2)OCO3)nc2c1c(=O)oc1ccccc12
InChIInChI=1S/C21H15N3O5/c1-2-16(25)22-20-17-18(12-5-3-4-6-13(12)29-21(17)26)23-19(24-20)11-7-8-14-15(9-11)28-10-27-14/h3-9H,2,10H2,1H3,(H,22,23,24,25)
InChIKeyZNKUSCBMSLLEIR-UHFFFAOYSA-N
XLogP3.48
TPSA103.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.37
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)-5-oxochromeno[4,3-d]pyrimidin-4-yl]propanamide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)-5-oxochromeno[4,3-d]pyrimidin-4-yl]propanamide (CID 2047330) is N-[2-(1,3-benzodioxol-5-yl)-5-oxochromeno[4,3-d]pyrimidin-4-yl]propanamide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)-5-oxochromeno[4,3-d]pyrimidin-4-yl]propanamide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)-5-oxochromeno[4,3-d]pyrimidin-4-yl]propanamide is CCC(=O)Nc1nc(-c2ccc3c(c2)OCO3)nc2c1c(=O)oc1ccccc12.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)-5-oxochromeno[4,3-d]pyrimidin-4-yl]propanamide?
The InChIKey is ZNKUSCBMSLLEIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O5/c1-2-16(25)22-20-17-18(12-5-3-4-6-13(12)29-21(17)26)23-19(24-20)11-7-8-14-15(9-11)28-10-27-14/h3-9H,2,10H2,1H3,(H,22,23,24,25).
What are the key properties of N-[2-(1,3-benzodioxol-5-yl)-5-oxochromeno[4,3-d]pyrimidin-4-yl]propanamide?
N-[2-(1,3-benzodioxol-5-yl)-5-oxochromeno[4,3-d]pyrimidin-4-yl]propanamide has a molecular weight of 389.37 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yl)-5-oxochromeno[4,3-d]pyrimidin-4-yl]propanamide is sourced from PubChem (CID 2047330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).