N-[2-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]pyrimidin-4-amine

C14H14FN3O2 — CID 175954486

IUPACN-[2-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]pyrimidin-4-amine
SMILESFc1cc(CCNc2ccncn2)cc2c1OCCO2
InChIInChI=1S/C14H14FN3O2/c15-11-7-10(8-12-14(11)20-6-5-19-12)1-4-17-13-2-3-16-9-18-13/h2-3,7-9H,1,4-6H2,(H,16,17,18)
InChIKeyVNKZIEGDATXOBI-UHFFFAOYSA-N
MW275.28 g/mol
LogP2.04
Rot. Bonds4

About N-[2-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]pyrimidin-4-amine

N-[2-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]pyrimidin-4-amine (PubChem CID 175954486) has the molecular formula C14H14FN3O2 and a molecular weight of 275.28 g/mol. Its IUPAC name is N-[2-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]pyrimidin-4-amine
PubChem CID175954486
Molecular FormulaC14H14FN3O2
Molecular Weight275.28 g/mol
Exact Mass275.11
IUPAC NameN-[2-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]pyrimidin-4-amine
SMILESFc1cc(CCNc2ccncn2)cc2c1OCCO2
InChIInChI=1S/C14H14FN3O2/c15-11-7-10(8-12-14(11)20-6-5-19-12)1-4-17-13-2-3-16-9-18-13/h2-3,7-9H,1,4-6H2,(H,16,17,18)
InChIKeyVNKZIEGDATXOBI-UHFFFAOYSA-N
XLogP2.04
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.28
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)pyrimidin-4-amine
CID 62907156
tert-butyl N-[2-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]carbamate
CID 142473011
3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)propan-1-ol
CID 117302752
1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropan-2-amine
CID 117323267
3-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-ol
CID 117325306
N-methyl-N'-pyrimidin-4-ylethane-1,2-diamine
CID 62658944
N-[2-(7-fluoro-1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethyl]pyrimidin-4-amine
CID 175954481
O-[(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]hydroxylamine
CID 117303633
5,7-difluoro-2,3-dihydro-1,4-benzodioxine
CID 123274623
N-[2-[2-(trifluoromethyl)phenyl]ethyl]pyrimidin-4-amine
CID 72896596
N-[2-(1,3-thiazol-4-yl)ethyl]pyrimidin-4-amine
CID 63831910
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-pyridin-4-ylethanamine
CID 60647897

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]pyrimidin-4-amine?
The IUPAC name of N-[2-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]pyrimidin-4-amine (CID 175954486) is N-[2-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]pyrimidin-4-amine.
What is the SMILES notation for N-[2-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]pyrimidin-4-amine?
The canonical SMILES for N-[2-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]pyrimidin-4-amine is Fc1cc(CCNc2ccncn2)cc2c1OCCO2.
What is the InChIKey of N-[2-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]pyrimidin-4-amine?
The InChIKey is VNKZIEGDATXOBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O2/c15-11-7-10(8-12-14(11)20-6-5-19-12)1-4-17-13-2-3-16-9-18-13/h2-3,7-9H,1,4-6H2,(H,16,17,18).
What are the key properties of N-[2-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]pyrimidin-4-amine?
N-[2-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]pyrimidin-4-amine has a molecular weight of 275.28 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]pyrimidin-4-amine is sourced from PubChem (CID 175954486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).