1-fluoro-4-methylbenzene;(5E)-5-[(Z)-2-methylbut-2-enylidene]-6-methylidenepyrimidine-2,4-diamine

C17H21FN4 — CID 143664251

IUPAC1-fluoro-4-methylbenzene;(5E)-5-[(Z)-2-methylbut-2-enylidene]-6-methylidenepyrimidine-2,4-diamine
SMILESC=c1nc(N)nc(N)/c1=C/C(C)=C\C.Cc1ccc(F)cc1
InChIInChI=1S/C10H14N4.C7H7F/c1-4-6(2)5-8-7(3)13-10(12)14-9(8)11;1-6-2-4-7(8)5-3-6/h4-5H,3H2,1-2H3,(H4,11,12,13,14);2-5H,1H3/b6-4-,8-5+;
InChIKeyMCXBSPOVTXQNDG-CSXGQTSLSA-N
MW300.38 g/mol
LogP1.93
Rot. Bonds1

About 1-fluoro-4-methylbenzene;(5E)-5-[(Z)-2-methylbut-2-enylidene]-6-methylidenepyrimidine-2,4-diamine

1-fluoro-4-methylbenzene;(5E)-5-[(Z)-2-methylbut-2-enylidene]-6-methylidenepyrimidine-2,4-diamine (PubChem CID 143664251) has the molecular formula C17H21FN4 and a molecular weight of 300.38 g/mol. Its IUPAC name is 1-fluoro-4-methylbenzene;(5E)-5-[(Z)-2-methylbut-2-enylidene]-6-methylidenepyrimidine-2,4-diamine.

Molecular Properties

Compound Name1-fluoro-4-methylbenzene;(5E)-5-[(Z)-2-methylbut-2-enylidene]-6-methylidenepyrimidine-2,4-diamine
PubChem CID143664251
Molecular FormulaC17H21FN4
Molecular Weight300.38 g/mol
Exact Mass300.18
IUPAC Name1-fluoro-4-methylbenzene;(5E)-5-[(Z)-2-methylbut-2-enylidene]-6-methylidenepyrimidine-2,4-diamine
SMILESC=c1nc(N)nc(N)/c1=C/C(C)=C\C.Cc1ccc(F)cc1
InChIInChI=1S/C10H14N4.C7H7F/c1-4-6(2)5-8-7(3)13-10(12)14-9(8)11;1-6-2-4-7(8)5-3-6/h4-5H,3H2,1-2H3,(H4,11,12,13,14);2-5H,1H3/b6-4-,8-5+;
InChIKeyMCXBSPOVTXQNDG-CSXGQTSLSA-N
XLogP1.93
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-methylbenzene;(5E)-5-[(Z)-2-methylbut-2-enylidene]-6-methylidenepyrimidine-2,4-diamine?
The IUPAC name of 1-fluoro-4-methylbenzene;(5E)-5-[(Z)-2-methylbut-2-enylidene]-6-methylidenepyrimidine-2,4-diamine (CID 143664251) is 1-fluoro-4-methylbenzene;(5E)-5-[(Z)-2-methylbut-2-enylidene]-6-methylidenepyrimidine-2,4-diamine.
What is the SMILES notation for 1-fluoro-4-methylbenzene;(5E)-5-[(Z)-2-methylbut-2-enylidene]-6-methylidenepyrimidine-2,4-diamine?
The canonical SMILES for 1-fluoro-4-methylbenzene;(5E)-5-[(Z)-2-methylbut-2-enylidene]-6-methylidenepyrimidine-2,4-diamine is C=c1nc(N)nc(N)/c1=C/C(C)=C\C.Cc1ccc(F)cc1.
What is the InChIKey of 1-fluoro-4-methylbenzene;(5E)-5-[(Z)-2-methylbut-2-enylidene]-6-methylidenepyrimidine-2,4-diamine?
The InChIKey is MCXBSPOVTXQNDG-CSXGQTSLSA-N. The full InChI is InChI=1S/C10H14N4.C7H7F/c1-4-6(2)5-8-7(3)13-10(12)14-9(8)11;1-6-2-4-7(8)5-3-6/h4-5H,3H2,1-2H3,(H4,11,12,13,14);2-5H,1H3/b6-4-,8-5+;.
What are the key properties of 1-fluoro-4-methylbenzene;(5E)-5-[(Z)-2-methylbut-2-enylidene]-6-methylidenepyrimidine-2,4-diamine?
1-fluoro-4-methylbenzene;(5E)-5-[(Z)-2-methylbut-2-enylidene]-6-methylidenepyrimidine-2,4-diamine has a molecular weight of 300.38 g/mol, XLogP of 1.93, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-methylbenzene;(5E)-5-[(Z)-2-methylbut-2-enylidene]-6-methylidenepyrimidine-2,4-diamine is sourced from PubChem (CID 143664251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).