N-(1,3-benzodioxol-5-ylmethyl)-4-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-5-pyrazin-2-ylpyrimidin-2-amine

C22H20N6O3 — CID 46960991

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-5-pyrazin-2-ylpyrimidin-2-amine
SMILESCCc1onc(C)c1-c1nc(NCc2ccc3c(c2)OCO3)ncc1-c1cnccn1
InChIInChI=1S/C22H20N6O3/c1-3-17-20(13(2)28-31-17)21-15(16-11-23-6-7-24-16)10-26-22(27-21)25-9-14-4-5-18-19(8-14)30-12-29-18/h4-8,10-11H,3,9,12H2,1-2H3,(H,25,26,27)
InChIKeyHKQPNEVIBUWKHB-UHFFFAOYSA-N
MW416.44 g/mol
LogP3.80
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-4-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-5-pyrazin-2-ylpyrimidin-2-amine

N-(1,3-benzodioxol-5-ylmethyl)-4-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-5-pyrazin-2-ylpyrimidin-2-amine (PubChem CID 46960991) has the molecular formula C22H20N6O3 and a molecular weight of 416.44 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-5-pyrazin-2-ylpyrimidin-2-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-5-pyrazin-2-ylpyrimidin-2-amine
PubChem CID46960991
Molecular FormulaC22H20N6O3
Molecular Weight416.44 g/mol
Exact Mass416.16
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-5-pyrazin-2-ylpyrimidin-2-amine
SMILESCCc1onc(C)c1-c1nc(NCc2ccc3c(c2)OCO3)ncc1-c1cnccn1
InChIInChI=1S/C22H20N6O3/c1-3-17-20(13(2)28-31-17)21-15(16-11-23-6-7-24-16)10-26-22(27-21)25-9-14-4-5-18-19(8-14)30-12-29-18/h4-8,10-11H,3,9,12H2,1-2H3,(H,25,26,27)
InChIKeyHKQPNEVIBUWKHB-UHFFFAOYSA-N
XLogP3.80
TPSA108.08 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-5-pyrazin-2-ylpyrimidin-2-amine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-5-pyrazin-2-ylpyrimidin-2-amine (CID 46960991) is N-(1,3-benzodioxol-5-ylmethyl)-4-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-5-pyrazin-2-ylpyrimidin-2-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-5-pyrazin-2-ylpyrimidin-2-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-5-pyrazin-2-ylpyrimidin-2-amine is CCc1onc(C)c1-c1nc(NCc2ccc3c(c2)OCO3)ncc1-c1cnccn1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-5-pyrazin-2-ylpyrimidin-2-amine?
The InChIKey is HKQPNEVIBUWKHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O3/c1-3-17-20(13(2)28-31-17)21-15(16-11-23-6-7-24-16)10-26-22(27-21)25-9-14-4-5-18-19(8-14)30-12-29-18/h4-8,10-11H,3,9,12H2,1-2H3,(H,25,26,27).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-5-pyrazin-2-ylpyrimidin-2-amine?
N-(1,3-benzodioxol-5-ylmethyl)-4-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-5-pyrazin-2-ylpyrimidin-2-amine has a molecular weight of 416.44 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-4-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-5-pyrazin-2-ylpyrimidin-2-amine is sourced from PubChem (CID 46960991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).