2-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-N,4-N-dimethylpyrimidine-2,4-diamine

C16H19FN4O2 — CID 75442158

IUPAC2-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-N,4-N-dimethylpyrimidine-2,4-diamine
SMILESCN(C)c1ccnc(NCCc2cc(F)cc3c2OCOC3)n1
InChIInChI=1S/C16H19FN4O2/c1-21(2)14-4-6-19-16(20-14)18-5-3-11-7-13(17)8-12-9-22-10-23-15(11)12/h4,6-8H,3,5,9-10H2,1-2H3,(H,18,19,20)
InChIKeyXOLXCGNYXNSGCT-UHFFFAOYSA-N
MW318.35 g/mol
LogP2.20
Rot. Bonds5

About 2-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-N,4-N-dimethylpyrimidine-2,4-diamine

2-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-N,4-N-dimethylpyrimidine-2,4-diamine (PubChem CID 75442158) has the molecular formula C16H19FN4O2 and a molecular weight of 318.35 g/mol. Its IUPAC name is 2-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-N,4-N-dimethylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-N,4-N-dimethylpyrimidine-2,4-diamine
PubChem CID75442158
Molecular FormulaC16H19FN4O2
Molecular Weight318.35 g/mol
Exact Mass318.15
IUPAC Name2-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-N,4-N-dimethylpyrimidine-2,4-diamine
SMILESCN(C)c1ccnc(NCCc2cc(F)cc3c2OCOC3)n1
InChIInChI=1S/C16H19FN4O2/c1-21(2)14-4-6-19-16(20-14)18-5-3-11-7-13(17)8-12-9-22-10-23-15(11)12/h4,6-8H,3,5,9-10H2,1-2H3,(H,18,19,20)
InChIKeyXOLXCGNYXNSGCT-UHFFFAOYSA-N
XLogP2.20
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-N,4-N-dimethylpyrimidine-2,4-diamine with MolForge

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Related Compounds

5-(4-Methoxy-3,5-dipropenyl-benzyl)-pyrimidine-2,4-diamine
CID 14570150
5-(2-methoxyphenyl)-N-[(3-methylphenyl)methyl]pyrimidin-4-amine
CID 3234995
2-[2-[(dimethylamino)methyl]phenyl]-N-[(2-methoxyphenyl)methyl]pyrimidin-4-amine
CID 3235009
5-(2-methoxyphenyl)-N-(2-morpholin-4-ylethyl)pyrimidin-4-amine
CID 3235221
5-(2-methoxyphenyl)-N-(pyridin-3-ylmethyl)pyrimidin-4-amine
CID 3235448
5-(3,5-Diallyl-4-methoxy-benzyl)-pyrimidine-2,4-diamine
CID 14570149
5-(3-Allyl-4-methoxy-5-propyl-benzyl)-pyrimidine-2,4-diamine
CID 14570165
5-[[4-methoxy-3-[(E)-prop-1-enyl]-5-propylphenyl]methyl]pyrimidine-2,4-diamine
CID 14570166
4-N-[(2-methoxyphenyl)methyl]-2-N-[2-[3-(trifluoromethyl)phenyl]ethyl]pyrimidine-2,4-diamine
CID 44528414
5-[(4-Methoxy-3-prop-1-enyl-5-propylphenyl)methyl]pyrimidine-2,4-diamine
CID 44531519
N-(3,4-dihydro-2H-chromen-2-ylmethyl)-N'-pyrimidin-4-ylpropane-1,3-diamine
CID 18694195
2-(2-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]pyrimidin-4-amine
CID 3232972

Frequently Asked Questions

What is the IUPAC name of 2-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-N,4-N-dimethylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-N,4-N-dimethylpyrimidine-2,4-diamine (CID 75442158) is 2-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-N,4-N-dimethylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-N,4-N-dimethylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-N,4-N-dimethylpyrimidine-2,4-diamine is CN(C)c1ccnc(NCCc2cc(F)cc3c2OCOC3)n1.
What is the InChIKey of 2-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-N,4-N-dimethylpyrimidine-2,4-diamine?
The InChIKey is XOLXCGNYXNSGCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN4O2/c1-21(2)14-4-6-19-16(20-14)18-5-3-11-7-13(17)8-12-9-22-10-23-15(11)12/h4,6-8H,3,5,9-10H2,1-2H3,(H,18,19,20).
What are the key properties of 2-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-N,4-N-dimethylpyrimidine-2,4-diamine?
2-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-N,4-N-dimethylpyrimidine-2,4-diamine has a molecular weight of 318.35 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-N,4-N-dimethylpyrimidine-2,4-diamine is sourced from PubChem (CID 75442158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).