N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrimidin-2-amine

C13H13N3O2 — CID 3403878

IUPACN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrimidin-2-amine
SMILESc1cnc(NCC2COc3ccccc3O2)nc1
InChIInChI=1S/C13H13N3O2/c1-2-5-12-11(4-1)17-9-10(18-12)8-16-13-14-6-3-7-15-13/h1-7,10H,8-9H2,(H,14,15,16)
InChIKeyAUIGOJUIPXDUJU-UHFFFAOYSA-N
MW243.27 g/mol
LogP1.73
Rot. Bonds3

About N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrimidin-2-amine

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrimidin-2-amine (PubChem CID 3403878) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrimidin-2-amine
PubChem CID3403878
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrimidin-2-amine
SMILESc1cnc(NCC2COc3ccccc3O2)nc1
InChIInChI=1S/C13H13N3O2/c1-2-5-12-11(4-1)17-9-10(18-12)8-16-13-14-6-3-7-15-13/h1-7,10H,8-9H2,(H,14,15,16)
InChIKeyAUIGOJUIPXDUJU-UHFFFAOYSA-N
XLogP1.73
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N'-pyrimidin-2-ylethane-1,2-diamine
CID 10731942
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methoxypyrimidin-2-amine
CID 17459236
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyridine-2-carboxamide
CID 47005050
3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione
CID 98232521
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-methylpyrido[2,3-d]pyrimidin-4-amine
CID 97192688
N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-1,3,5-triazin-2-amine
CID 91787068
5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)pyridine-2-carbonitrile
CID 133351946
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-6-methyl-2-pyridin-2-ylpyrimidin-4-amine
CID 166196115
S-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]thiohydroxylamine
CID 89344288
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N'-pyridin-2-yloxamide
CID 7097724
4-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-fluoropyrimidine-2,4-diamine
CID 11460065
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] pyridine-2-carboxylate
CID 18171369

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrimidin-2-amine?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrimidin-2-amine (CID 3403878) is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrimidin-2-amine.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrimidin-2-amine?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrimidin-2-amine is c1cnc(NCC2COc3ccccc3O2)nc1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrimidin-2-amine?
The InChIKey is AUIGOJUIPXDUJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2/c1-2-5-12-11(4-1)17-9-10(18-12)8-16-13-14-6-3-7-15-13/h1-7,10H,8-9H2,(H,14,15,16).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrimidin-2-amine?
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrimidin-2-amine has a molecular weight of 243.27 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrimidin-2-amine is sourced from PubChem (CID 3403878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).