4-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-fluoropyrimidine-2,4-diamine

C13H13FN4O2 — CID 11460065

IUPAC4-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-fluoropyrimidine-2,4-diamine
SMILESNc1ncc(F)c(NCC2COc3ccccc3O2)n1
InChIInChI=1S/C13H13FN4O2/c14-9-6-17-13(15)18-12(9)16-5-8-7-19-10-3-1-2-4-11(10)20-8/h1-4,6,8H,5,7H2,(H3,15,16,17,18)
InChIKeyNLVBDBRKWVTNIQ-UHFFFAOYSA-N
MW276.27 g/mol
LogP1.45
Rot. Bonds3

About 4-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-fluoropyrimidine-2,4-diamine

4-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-fluoropyrimidine-2,4-diamine (PubChem CID 11460065) has the molecular formula C13H13FN4O2 and a molecular weight of 276.27 g/mol. Its IUPAC name is 4-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-fluoropyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-fluoropyrimidine-2,4-diamine
PubChem CID11460065
Molecular FormulaC13H13FN4O2
Molecular Weight276.27 g/mol
Exact Mass276.10
IUPAC Name4-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-fluoropyrimidine-2,4-diamine
SMILESNc1ncc(F)c(NCC2COc3ccccc3O2)n1
InChIInChI=1S/C13H13FN4O2/c14-9-6-17-13(15)18-12(9)16-5-8-7-19-10-3-1-2-4-11(10)20-8/h1-4,6,8H,5,7H2,(H3,15,16,17,18)
InChIKeyNLVBDBRKWVTNIQ-UHFFFAOYSA-N
XLogP1.45
TPSA82.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.27
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-5-methylpyrimidine-2,4-diamine
CID 72938000
3-[[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-5-fluoropyrimidin-4-yl]amino]phenol
CID 22060632
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrimidin-2-amine
CID 3403878
6-chloro-4-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrimidine-2,4-diamine
CID 42943703
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-5-propylpyrimidin-4-amine
CID 134706887
5-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]pyrimidin-2-amine
CID 124755755
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-methylpyrido[2,3-d]pyrimidin-4-amine
CID 97192688
5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)pyridine-2-carbonitrile
CID 133351946
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-[1]benzofuro[3,2-d]pyrimidin-4-amine
CID 2458302
S-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]thiohydroxylamine
CID 89344288
1-tert-butyl-6-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137264589
N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propane-1,3-diamine
CID 10680551

Frequently Asked Questions

What is the IUPAC name of 4-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-fluoropyrimidine-2,4-diamine?
The IUPAC name of 4-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-fluoropyrimidine-2,4-diamine (CID 11460065) is 4-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-fluoropyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-fluoropyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-fluoropyrimidine-2,4-diamine is Nc1ncc(F)c(NCC2COc3ccccc3O2)n1.
What is the InChIKey of 4-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-fluoropyrimidine-2,4-diamine?
The InChIKey is NLVBDBRKWVTNIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4O2/c14-9-6-17-13(15)18-12(9)16-5-8-7-19-10-3-1-2-4-11(10)20-8/h1-4,6,8H,5,7H2,(H3,15,16,17,18).
What are the key properties of 4-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-fluoropyrimidine-2,4-diamine?
4-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-fluoropyrimidine-2,4-diamine has a molecular weight of 276.27 g/mol, XLogP of 1.45, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-fluoropyrimidine-2,4-diamine is sourced from PubChem (CID 11460065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).