N-[2,6-bis(1,3-benzodioxol-5-yl)pyrimidin-4-yl]propanamide

C21H17N3O5 — CID 50940976

IUPACN-[2,6-bis(1,3-benzodioxol-5-yl)pyrimidin-4-yl]propanamide
SMILESCCC(=O)Nc1cc(-c2ccc3c(c2)OCO3)nc(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C21H17N3O5/c1-2-20(25)23-19-9-14(12-3-5-15-17(7-12)28-10-26-15)22-21(24-19)13-4-6-16-18(8-13)29-11-27-16/h3-9H,2,10-11H2,1H3,(H,22,23,24,25)
InChIKeyFPGLLUINTXSLFA-UHFFFAOYSA-N
MW391.38 g/mol
LogP3.62
Rot. Bonds4

About N-[2,6-bis(1,3-benzodioxol-5-yl)pyrimidin-4-yl]propanamide

N-[2,6-bis(1,3-benzodioxol-5-yl)pyrimidin-4-yl]propanamide (PubChem CID 50940976) has the molecular formula C21H17N3O5 and a molecular weight of 391.38 g/mol. Its IUPAC name is N-[2,6-bis(1,3-benzodioxol-5-yl)pyrimidin-4-yl]propanamide.

Molecular Properties

Compound NameN-[2,6-bis(1,3-benzodioxol-5-yl)pyrimidin-4-yl]propanamide
PubChem CID50940976
Molecular FormulaC21H17N3O5
Molecular Weight391.38 g/mol
Exact Mass391.12
IUPAC NameN-[2,6-bis(1,3-benzodioxol-5-yl)pyrimidin-4-yl]propanamide
SMILESCCC(=O)Nc1cc(-c2ccc3c(c2)OCO3)nc(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C21H17N3O5/c1-2-20(25)23-19-9-14(12-3-5-15-17(7-12)28-10-26-15)22-21(24-19)13-4-6-16-18(8-13)29-11-27-16/h3-9H,2,10-11H2,1H3,(H,22,23,24,25)
InChIKeyFPGLLUINTXSLFA-UHFFFAOYSA-N
XLogP3.62
TPSA91.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2,6-bis(1,3-benzodioxol-5-yl)pyrimidin-4-yl]propanamide?
The IUPAC name of N-[2,6-bis(1,3-benzodioxol-5-yl)pyrimidin-4-yl]propanamide (CID 50940976) is N-[2,6-bis(1,3-benzodioxol-5-yl)pyrimidin-4-yl]propanamide.
What is the SMILES notation for N-[2,6-bis(1,3-benzodioxol-5-yl)pyrimidin-4-yl]propanamide?
The canonical SMILES for N-[2,6-bis(1,3-benzodioxol-5-yl)pyrimidin-4-yl]propanamide is CCC(=O)Nc1cc(-c2ccc3c(c2)OCO3)nc(-c2ccc3c(c2)OCO3)n1.
What is the InChIKey of N-[2,6-bis(1,3-benzodioxol-5-yl)pyrimidin-4-yl]propanamide?
The InChIKey is FPGLLUINTXSLFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O5/c1-2-20(25)23-19-9-14(12-3-5-15-17(7-12)28-10-26-15)22-21(24-19)13-4-6-16-18(8-13)29-11-27-16/h3-9H,2,10-11H2,1H3,(H,22,23,24,25).
What are the key properties of N-[2,6-bis(1,3-benzodioxol-5-yl)pyrimidin-4-yl]propanamide?
N-[2,6-bis(1,3-benzodioxol-5-yl)pyrimidin-4-yl]propanamide has a molecular weight of 391.38 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,6-bis(1,3-benzodioxol-5-yl)pyrimidin-4-yl]propanamide is sourced from PubChem (CID 50940976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).